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Scientific Reports volume 15, Article number: 36618 (2025)
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This study investigates the influence of magnesium (Mg) doping on ZnO thin films prepared through spin coating to enhance their efficiency and stability in perovskite solar cells (PSCs). The incorporation of Mg significantly enhanced charge transport, reduced recombination losses, and enhanced overall device stability. The structural, optical, morphological, and electrical properties were investigated using UV-Vis spectroscopy, field-emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDX), and Hall Effect measurement. SCAPS-1D simulation software was utilized to study the performance of the solar cell under different Mg doping concentrations in order to determine the optimum conditions for the maximum power conversion efficiency (PCE). Simulation findings exhibit adequate utility regarding power conversion efficiency (PCE) gain of around 21.89% with optimized Mg doping, which is equivalent to undoped ZnO film performance. While the PEC performance of the doped ZnO is comparable to that of its undoped counterpart, this study reveals notable improvements in optical tunability, charge transport properties, and, in simulations, reduced defect-related trap densities that suggest more favorable band alignment. Simulation results show enhanced PCE of 21.89% under optimal Mg doping compared to undoped ZnO, along with substantial band alignment adjustments, optical tunability, and charge transport. While efficiency enhancements are marginal, these developments signify future possibilities toward enhanced device longevity. Results displayed are SCAPS-1D simulation-based, and experimental validation is required to determine device-level stability and performance. It should be noted that any additional device fabrication or physical characterization are not possible at this time; hence, conclusions are limited to the simulation results and film-level characterizations given in this document.
Perovskite solar cells (PSCs) have emerged as a promising alternative to traditional silicon-based photovoltaics, achieving notable efficiency improvements in a relatively short period1,2,3,4,5. Their solution-processable nature, high absorption coefficients, and adjustable bandgap offer significant advantages in manufacturing flexibility and potential cost reduction6,7,8,9. However, the long-term stability of PSCs remains a critical challenge that must be addressed before they can be widely adopted commercially10,11,12. To overcome this hurdle, researchers are actively exploring various material and structural modifications to enhance both performance and durability. A key focus in improving PSC performance is optimizing electron transport layers (ETLs), with ZnO thin films being a preferred choice due to their excellent electrical conductivity and high optical transparency13,14,15,16. Nonetheless, pure ZnO is characterized by high surface defects, which can lead to increased charge recombination and reduced overall efficiency. To address this limitation, researchers have investigated doping of ZnO with various elements, such as magnesium (Mg)17,18, and gallium (Ga)19, as well as other metallic elements20,21,22. This approach has shown potential in enhancing the electronic properties of ZnO, modifying its band structure, and improving stability. Magnesium (Mg²⁺) is a particularly promising dopant because its ionic radius (0.72 Å) is very similar to Zn²⁺ (0.74 Å) and would likely substitute into the ZnO lattice with minimal distortion. The incorporation of Mg decreases the ZnO bandgap, passivates oxygen vacancy defects, and enhances UV stability23. Several reports indicate that Mg-doped ZnO can tune the bandgap from ~ 3.25 eV (undoped) to > 3.4 eV depending on concentration, which also improves transparency and reduces non-radiative recombination24,25. Even more exciting, pioneering work26,27 has shown that dopant engineering in ZnO has a major impact on perovskite solar cell efficiency and stability, providing additional motivation for this work. By fine-tuning the composition and properties of the ETL through doping, scientists aim to develop more efficient and durable PSCs, thereby facilitating their integration into next-generation solar cell technologies.
While ZnO-based electron transport layers (ETLs) offer several advantages, their widespread use in perovskite solar cells (PSCs) is hindered by challenges such as limited chemical stability and suboptimal charge extraction. Magnesium (Mg) doping can effectively address these issues by increasing the bandgap, enhancing charge carrier mobility, and reducing recombination losses28,29,30. Although Mg-doped ZnO thin films have been explored to improve PSC performance, the specific combination of spin coating as a fabrication method, with an emphasis on both efficiency and stability, is less frequently highlighted in this field. Recent studies have focused on the structural and optical properties of Mg-doped ZnO thin films, which are crucial for PSC applications. For example, research on Mg₀.₂₉Zn₀.₇₁O/ZnO bilayers has shown that annealing induces Mg diffusion across the interface, significantly altering the photoluminescence spectra31. At higher annealing temperatures, this diffusion leads to a transition from discrete near-band-edge UV luminescence peaks to a single peak, indicating a fully intermixed layer32. Mg incorporation reduces surface roughness and modifies nonlinear optical properties, such as second and third harmonic generation, as demonstrated by another study on spray pyrolyzed Mg: ZnO thin films, suggesting potential for optoelectronic applications. Investigations into Zn₁₋ₓMgₓO nanocrystals synthesized using low-temperature techniques have also revealed that increasing the Mg content results in a bandgap increase and lattice compaction up to 4 eV for x = 0.17, along with notable changes in photoluminescence behavior33,34,35,36. These studies highlight the importance of Mg doping in modifying the optical and structural properties of ZnO thin films, which can be leveraged to enhance the stability and performance of PSCs.
This study explores the ideal concentration of magnesium (Mg) doping to improve the performance of zinc oxide (ZnO) in perovskite solar cell (PSC) applications. The research uses the spin-coating method to fabricate and characterize the physical and opto-electronic properties of magnesium-doped zinc oxide (MZO) thin films. Following this, the photovoltaic performance of perovskite solar cells is assessed through SCAPS-1D simulations. SCAPS-1D has been utilized widely for simulating perovskite solar cells by solving the Poisson and continuity equations in order to predict device performance parameters, including J–V characteristics, band alignment, and interfacial recombination effects37.
The development of ZnO-based thin films has significantly influenced the performance of perovskite solar cells. ZnO, with its high electron mobility and favorable energy band alignment, is widely utilized as an electron transport layer (ETL) in PSCs. However, inherent defects in undoped ZnO, such as oxygen vacancies and surface states, contribute to charge recombination and instability38,39. Therefore, modifying ZnO through doping techniques has been extensively studied to optimize its electrical and optical properties.
The electron transport layer (ETL) plays a crucial role in the functionality of perovskite solar cells (PSCs) by facilitating efficient extraction and transport of charge carriers while minimizing energy losses40,41. Among the commonly used ETL materials such as ZnO, SnO2, and TiO2, zinc oxide (ZnO) has garnered significant attention owing to its ease of fabrication and superior electrical properties. These attributes make ZnO a promising candidate for the large-scale production and commercialization of PSCs42,43. However, the use of pure ZnO as an ETL is not without challenges, as it often exhibits photochemical instability when exposed to ultraviolet (UV) radiation, which can lead to degradation of the sensitive perovskite layer and ultimately compromise the overall performance and longevity of the solar cell44,45,46,47,48. To address these limitations and enhance the stability of ZnO-based ETLs, various doping strategies have been explored. Magnesium (Mg) doping, in particular, has shown promising results in mitigating photochemical instability issues associated with pure ZnO. By incorporating Mg into the ZnO lattice, the resistance of the material to UV-induced degradation is significantly enhanced. This improved stability, combined with the inherent advantages of ZnO, has led to notable improvements in PSC efficiency49. The Mg-doped ZnO ETL not only retains the favourable electrical properties of ZnO, but also provides a more robust interface with the perovskite layer, leading to improved charge extraction and reduced recombination losses50,51,52. These advancements in ETL engineering have contributed to ongoing efforts to develop high-performance, stable, and commercially viable perovskite solar cells.
Mg doping in ZnO alters its electronic structure and significantly enhances its optoelectronic properties, making it an excellent candidate for electron transport layers (ETLs) in perovskite solar cells (PSCs). Incorporating Mg into the ZnO lattice widened the bandgap, thereby improving the transparency of the material in the visible spectrum. This increased transparency allows for better light transmission to the active layer of the solar cell, potentially boosting overall device efficiency53. Moreover, Mg doping suppresses intrinsic defect states within the ZnO structure, particularly reducing the density of deep-level trap states that can act as recombination centres for the charge carriers. The reduction in trap states and improved electronic structure of Mg-doped ZnO lead to enhanced electron conductivity and charge carrier mobility54,55,56. This improvement in the charge transport properties is crucial for the performance of ETLs in PSCs, as it enables more efficient extraction of electrons from the perovskite layer and their transport to the electrode. The combination of higher transparency and improved charge transport results in reduced recombination losses within the solar-cell structure. Consequently, Mg: ZnO ETLs can contribute to higher open-circuit voltages, improved short-circuit currents, and enhanced power conversion efficiencies in PSCs. These advantages make Mg-doped ZnO a promising material for improving the performance and stability of perovskite-based photovoltaic devices.
The structural properties of Mg: ZnO (ZMO) thin films have been studied to optimize their performance in PSCs. Mg incorporation into the ZNO structure leads to a change in the lattice constants compared to the pure ZNO, which is due to the substitution of Zn2+ ions with Mg2+ ions, which have a smaller ionic radius. The crystallite size and orientation of ZMO films can be controlled by adjusting the Mg concentration and deposition parameters, allowing for the tailoring of film properties to suit specific device requirements57. Figure 1 presents a glimpse of the comparison between ZNO and ZMO thin film structures.
Reprinted with permission from ref58. Copyright 2012, American Chemical Society.
Comparison between the chemical structure and microstructure of pure ZnO and Mg-doped ZnO.
On the other hand, ZMO films are expected to exhibit comparatively high transparency in the visible region, with a blue shift in the absorption edge depending on the Mg content. This optical tuning is highly advantageous for PSCs, as it allows for better light transmission to the perovskite absorber layer while maintaining effective charge separation57. Furthermore, photoluminescence studies have shown that Mg doping can reduce defect-related emissions in ZnO, potentially leading to decreased charge recombination at the ETL/perovskite interface. The combination of these structural and optical enhancements makes Mg: ZnO a promising candidate for high-performance ETLs in next-generation PSCs, offering the potential for improved device efficiency and stability59,60.
The fabrication of Mg-doped ZnO thin films involves a multi-step process aimed at achieving uniform film deposition with optimal crystallinity. The precursor solution consists of zinc acetate tetrahydrate and magnesium nitrate dissolved in ethanol, followed by continuous stirring to ensure homogeneity. The ZnO precursor solution was prepared by dissolving 2195 mg of zinc acetate tetrahydrate and 625 mg of ethanolamine in 100 mL of ethanol to create a 0.1 M solution. The ethanolamine acts as a stabilizing agent, ensuring a clear and homogeneous solution. The mixture was stirred continuously until the zinc acetate seemed to be completely dissolved. The resulting solution was then filtered using a 0.22 μm PTFE filter to remove the undissolved/agglomerated particles to ensure a clear solution for film development using a spin-coating system, as shown in Fig. 2.
Fabrication process of ZMO thin films; precursor solution (Sol-gel) to film development (spin coating process).
The spin-coating technique is then employed at 4000 rpm to deposit the solution onto FTO substrates, forming a smooth and defect-free thin film. The spin-coating process involves three steps: initially, the substrate was spun at 1000 rpm with an acceleration of 30 rpm/s² for 10 s. The speed was then increased to 4000 rpm with an acceleration of 30 rpm/s² and maintained for 40 s to ensure even spreading of the solution onto the substrate. Finally, the speed was reduced back to 1000 rpm with an acceleration of 30 rpm/s² for 10 s to finalize the coating process. Following deposition, the films undergo annealing to convert the precursor films into the desired ZnO form. The high-temperature annealing process further enhances the film’s crystallinity by removing residual organic compounds. Several samples were subjected to annealing at 300 °C on a hot plate for different durations ranging from 5 to 25 min. These annealing time variations have been observed in the film properties and performance.
To analyze the fabricated films, multiple characterization techniques were employed. XRD was used to confirm the crystal structure and phase composition of Mg: ZnO films. UV-Vis spectroscopy provided insights into their optical transmittance and bandgap variation. FESEM and EDX analysis was conducted to examine the surface morphology and elemental composition. Finally, Hall Effect measurements were performed to evaluate carrier concentration, mobility, and resistivity, ensuring that Mg doping effectively enhanced electrical properties.
A simulated PSC structure of CuO/Cs2AgBiBr6/ZnO: Mg/FTO was used (as shown in Fig. 3) to assess the impact of Mg doping on ZnO thin films. The ZnO: Mg layer’s doping concentration and thickness were varied systematically to determine the optimal parameters for efficiency enhancement.
Schematic of the PSC device structure.
UV-Vis spectroscopy confirmed increased transparency for Mg-doped ZnO, with an optimal bandgap of 3.1 eV. During the UV-Vis characterization process, all samples underwent exposure to light as part of assessing their performance in solar cells. This characterization involved subjecting the samples to varying wavelengths of light to evaluate their absorption capabilities across the solar spectrum. The resulting absorbance data (presented in Fig. 4), collected at different wavelengths, offered valuable insights into the efficiency of light absorption by the samples across the spectrum, contributing to a comprehensive understanding of their solar cell performance.
UV-Vis absorbance spectra of pure ZnO (a), and Mg-doped ZnO (b) thin films and the bandgap shift (c) in terms of doping content.
FESEM images indicated better grain distribution, leading to smoother film surfaces. The FESEM characterization was performed on two samples: pure ZnO at a 15-minute annealing time and ZnO: Mg with a 2% doping concentration. The images of the tested samples are shown in Fig. 5. FESEM pictures of ZnO thin films show considerable changes in surface morphology between undoped ZnO (a) and magnesium-doped ZnO (b) samples. Images were acquired using FESEM at the magnifications and scale bars reported in the figure. Because additional FESEM imaging is not possible at present, the comparisons of surface morphology included in this manuscript are qualitative in nature. Quantitative grain-size or pore analysis will be performed in future work when raw images and full imaging metadata are available.
Surface morphology of (a) undoped ZnO and (b) 2 at% Mg-doped ZnO thin films. The images illustrate enhanced grain uniformity and reduced clustering due to Mg incorporation.
The undoped ZnO has a surface covered in small, distinct dots, most likely ZnO particles. These dots suggest a granular appearance, with ZnO particles appearing loosely packed rather than equally dispersed across the surface. This non-uniformity in particle distribution is supposed to cause differences in surface roughness and affect the film’s optical and electrical properties. The granular structure of ZnO shows that particles tend to agglomerate in clusters rather than create a continuous, smooth film. From figure (b), the magnesium-doped ZnO, on the other hand, has a significantly different surface morphology, with particles arranged more uniformly and evenly. The particles in ZnO: Mg appear to be more evenly distributed throughout the surface, indicating a more consistent coating. This even distribution is due to the effects of magnesium doping, which improves the homogeneity and consistency of the ZnO coating. The presence of magnesium ions may allow for a more regulated development process, resulting in a finer and more consistent surface texture. The introduction of Mg²⁺ produces a smoother and more uniform film morphology, presumably because Mg²⁺ can act as a substitute for Zn²⁺ with minimal lattice strain, thus allowing for homogeneous nucleation and growth. In RSC electrodeposited films, Mg doping created “more compact, flat, and smoother films” with grains that were uniformly distributed61. Likewise, sol–gel–derived ZnO: Mg films transitioned from wrinkle-like to smoother surface features with higher Mg contents54. This increased uniformity in ZnO: Mg may improve the optical transparency and electrical conductivity, making it more appropriate for applications like transparent conductive electrodes and thin-film transistors.
The XRD patterns of Mg-doped ZnO thin films with varying doping concentrations (0–3 at%) exhibit obvious differences in peak intensity and shape, as indicated in Fig. 6. All the samples exhibit characteristic ZnO peaks, confirming the wurtzite hexagonal phase52 and agree with JCPDS card No. 36-1451]. The appearance of prominent peaks indicates that the films are polycrystalline in nature. No secondary phases or impurity peaks appear, suggesting that Mg is well incorporated into the ZnO lattice without altering the crystal structure. It was discovered that the relative strength of the principal XRD peaks ((1 0 0), (0 0 2), (1 0 1)) varies with Mg doping concentration. The variation of relative peak intensities may be related to the replacement of Zn2+ ions by Mg2+ ions. This can be attributed to the fact that the ionic radius of Mg2+ (0.57 Å) ions is smaller than that of Zn2+ (0.60 Å)62. However, this dissimilarity between the ionic radii could lead to the micro-strain and dislocation densities.
X-ray diffraction pattern of undoped ZnO, Mg-doped ZnO thin films.
A notable observation is that a minor shift in peak position is observed with rising Mg concentration, which may be attributed to lattice distortion due to the replacement of Zn²⁺ (0.74 Å) by the slightly smaller Mg²⁺ ions (0.72 Å). This change confirms the development of a solid solution and reflects lattice strain due to Mg incorporation that can be seen in Table 1. While peak intensity is sometimes used as a proxy for crystallinity, in our data, the Mg-doped films exhibit lower peak intensities than the undoped film (e.g., the (101) reflection drops from ~ 1000 counts to ~ 500 counts at 2–3 at% Mg). Because intensity is also affected by film thickness, preferred orientation, and measurement conditions63, we do not use intensity alone to infer crystallinity here. Instead, we note that the persistence of well-defined wurtzite reflections across all samples indicates phase retention, and we discuss charge-transport improvements based on morphology/optical trends and simulated band alignment rather than absolute peak intensity. The improved crystallinity and lack of secondary phases in the Mg-doped ZnO indicate that low doping levels can have an equally great influence on structural order, and correspond with our expectations based on previous studies on doping.
The crystallite size (D) of the films was estimated using a well-known formula. Furthermore, to realize the atomic displacement, dislocation densities and microstrains were evaluated using the equation given previously64.
where D is the average crystallite size, β is the FWHM of the reflection peak with the same maximum intensity in the diffraction pattern, λ is the X-ray wavelength (0.15406 nm), θ is the Bragg diffraction angle, and n is a factor that is nearly equal to unity for the lowest dislocation density. The estimated results are shown in Table 1.
It was found that peak height along the plane (101) was decreased with the increase of Mg. These phenomena indicate that the crystallographic structure of ZnO thin films is deteriorating due to ionic replacement. As the Zn2+ ions are replaced by Mg2+ ions, as we mentioned earlier, the micro-strains are becoming stronger. The increase of dislocation density and micro-strain, with the increase of Mg doping, could also be realized from the change of mean crystallite sizes. Also, the Mg2+ ions migrating to the ZnO lattice may lead to point defects and/or interstitial defects, which may influence the dislocation of atoms in the film.
Energy Dispersive X-ray Spectroscopy (EDX) performed in conjunction with Field Emission Scanning Electron Microscopy (FESEM) provides detailed information about the elemental composition of the sample. The EDS result (shown in Fig. 7) for undoped ZnO (a) shows a high concentration of zinc (Zn) and oxygen (O), as expected for ZnO. The quantitative examination reveals that Zn and O are the primary ingredients, with oxygen having a weight% (Wt%) of 18.35% and an atomic percentage (at%) of 59.36%, and zinc having a Wt% of 7.89% and an at% of 6.24%. The spectrum also shows peaks for tin (Sn) and silicon (Si), with tin present in large amounts at 72.18% Wt% and 31.47% at%. The elevated tin content is due to the use of fluorine-doped tin oxide (FTO) glass as a substrate throughout the experiment. The low presence of silicon could be attributed to trace contaminants or the equipment environment. Figure 7 (b) reveals that the integration of Mg into the ZnO matrix, with a Wt% of 3.74% and at% of 5.98%. This confirms the successful doping of magnesium into the ZnO structure. The oxygen and zinc contents are consistent with those in pure ZnO, with oxygen at 25.28% Wt% and 61.37% at%, and zinc at 7.94% Wt% and 4.72% at%.
Elemental Composition and EDX spectrum graph of ZnO (a) and ZMO (b).
The Hall effect measurements of pure ZnO thin films revealed significant differences in the electrical properties based on the annealing duration (in Table 2). The sample annealed for 15 min exhibited the highest carrier concentration of 4.121E + 20 cm³/Vs, while the sample annealed for 10 min showed the lowest carrier concentration of 1.308E + 15 cm³/Vs. The highest mobility was observed in the sample annealed for 5 min, whereas the lowest mobility was found in the 10-minute annealed sample. These variations can be attributed to differences in crystallinity and defect density introduced during the annealing process. Shorter annealing times might not fully activate the dopants or heal defects, while optimal annealing enhances crystallinity and reduces defect density, improving electrical properties. Excessive annealing, however, may introduce new defects, reducing carrier concentration and mobility. For the ZMO thin films, the sample with 2% Mg doping exhibited the lowest carrier concentration of 9.471E + 16 cm³/Vs, while the undoped sample had the highest carrier concentration of 6.032E + 20 cm³/Vs (obtained results are summarized in Table 3). The highest mobility was recorded for the 2% magnesium-doped sample, whereas the 0.5% doped sample had the lowest mobility.
These results suggest that magnesium doping at an optimal concentration can significantly enhance mobility by reducing grain boundary scattering and defect density, despite reducing carrier concentration due to compensation effects or formation of deep-level traps. Conversely, excessive doping might introduce additional scattering centers, reducing overall carrier concentration but still enhancing mobility due to improved crystalline quality. Hall Effect measurements showed enhanced electron mobility and reduced resistivity, indicating improved charge carrier dynamics. These findings suggest that low-level Mg doping introduces beneficial structural modifications that compensate for the reduced carrier concentration by enhancing mobility, a known trade-off in optimized ZnO-based systems.
The simulation performance (conducted by using SCAPS-1D simulation tools) of the PSCs configured with ZnO films and ZMO (prepared with different doping concentrations) films was analyzed to determine the optimal doping concentration that effectively improves the PSCs’ performance. To model device performance for the structure: FTO/ZnO: Mg (ETL)/Cs₂AgBiBr₆ (absorber)/CuO (HTL) (as in Fig. 3), SCAPS-1D was adopted. As additional experimental device fabrication and advanced characterization (i.e., accurate FWHM measurement from XRD, calibration of instrumental broadening, XPS, TRPL) are not achievable at this time, the simulation input parameters were selected from reported representative values in the literature and adjusted, where permissible, for consistency in comparison with the film-level measurements provided in Sect. 4. Where uncertainties exist, sensitivity sweeps were performed to ensure reported trends are robust to reasonable parameter variation. The principal parameter sets used for the simulations are summarized below in Table 4; the ranges indicate that the parameters were modified according to the sensitivity sweep windows to test the robustness of the trends65,66,67,68.
Tables 5 and 6 summarize the PCEs of the studied structures. The optimal Mg concentration of 10% yielded the highest PCE of 22.18%, confirming the effectiveness of Mg doping in improving charge transport and reducing recombination losses. The effect of absorber layer thickness and temperature variations was also studied, showing that an optimal thickness of 0.8 μm and operation at 32 °C provided maximum efficiency.
Based on Table 5, the highest efficiency obtained was for 25 min of annealing. The variances of the efficiency may be due to changes in the material’s properties, including defect density, crystallinity, and grain size, which are affected by the annealing process. The results suggest that the ideal annealing period is 25 min, which correlates to the maximum PCE, showing that the annealing procedure substantially increased the ZnO film’s quality without introducing any negative impacts. The efficiency may also be affected by the thin film’s preparation, which led to some errors and imperfections in the film’s uniformity and quality. While the highest efficiency was seen at 1% magnesium doping concentration (Table 6), this could be due to a variety of factors that improve the overall performance of the ZnO thin film. Magnesium doping can improve ZnO’s electrical and optical characteristics by reducing defect density while increasing carrier concentration and mobility69. By doping with magnesium, these enhancements are predicted to result in more efficient charge transfer and carrier collection, resulting in higher power conversion efficiency (PCE). Mg atoms, when doped into the ZnO lattice, replace zinc atoms and introduce more free carriers, increasing the carrier concentration. This increased carrier concentration enhances the film’s conductivity, allowing for more effective charge separation and lowering recombination losses.
From Fig. 8(a), it can be seen that the I-V curves are almost identical for the samples annealed for different annealing times. This might suggest that the electrical behaviour of the pure ZnO is not quite affected by the variations of the annealing times. For C-V and C-f curves (Fig. 8b and c), the graphs are quite different compared to the other, where the capacitance value for the C-V curve is a bit higher and the C-f curve is a bit lower. These results may be slightly different due to the thin film preparation or some error during the characterization test, where the equipment measurements have some errors, which can lead to differences in the results. However, Mg doping resulted in a more uniform and defect-free crystalline structure, reducing trap states that would normally capture and recombine charge carriers. As a result, overall charge transport efficiency improves, resulting in better short-circuit current density and fill factor, both of which are necessary for high PCE (Fig. 8d, f). Figure 8e indicates that the optimal doping level stabilizes the capacitance, suggesting reduced trap states and increased carrier concentrations. Finally, Mg doping significantly improves the performance of the ZnO thin film. The maximum efficiency among the measured concentrations is 1% magnesium-doped ZnO, showing that this doping level optimizes the film’s electrical and structural properties. The enhanced carrier concentration, together with improved charge transport and lower recombination losses, results in higher power conversion efficiency, proving the favourable effect of magnesium doping on ZnO thin films for solar cell applications. The trend of recombination losses decreasing upon incorporation of Mg can be explained by energy-level tuning and decreased defect activity. Incorporating Mg²⁺ doping raises the conduction band of ZnO, improving band alignment with the Cs₂AgBiBr₆ absorber, thereby leading to reduced interfacial recombination (e.g., “Mg doping modifies the band alignment which leads to reducing the interface recombination and increasing the Voc”70. In addition, Mg also introduces shallow donor states, which increase electronic conductivity and reduce recombination paths for trap states71. Together, these effects explain the lower simulated recombination rates observed in SCAPS and are consistent with previous reports of Mg: ZnO electron transport layers in perovskite and dye-sensitized solar cells72.
I-V, C-V, and C-f characteristics of ZnO (a–c) and Mg-doped ZnO (d–f) thin films, showing enhanced performance metrics and reduced capacitance fluctuations with optimized doping. Note: The SCAPS-1D results presented here are predictive and not directly compared with experimental device J–V curves, as device fabrication and full photovoltaic characterization were not part of the present study. Nevertheless, the simulated trends are consistent with known material properties and with reported Mg: ZnO ETL behavior in perovskite solar cells, e.g. Refs50,73.
While device-level experimental verification was not part of this study, the SCAPS-1D simulation showed useful results that are in Line with known material properties and trends observed in similar systems. These simulations provide some predictive value for future experimental work. The maximum experimentally studied Mg doping concentration in this work was at 3 at%, whereas the simulations explored doping up to 10 at% to evaluate a theoretical bound. This helps to illustrate the potential limits of enhancement factors beyond what is currently practical in fabrication.
This study demonstrates that incorporating magnesium into ZnO thin films can enhance perovskite solar cell performance by improving optical and electrical characteristics. The magnesium dopant has successfully increased the efficiency of PSC by significantly enhancing various electrical and optical properties. The addition of magnesium dopants, in particular, has resulted in significant improvements in critical parameters such as short-circuit current density (Jsc), open-circuit voltage (Voc), and Fill Factor (FF). The optical properties of the perovskite layer have been positively influenced by magnesium doping, leading to enhanced light absorption and improved utilization of incident sunlight, thereby contributing to the overall efficiency enhancement of the PSC.
Future work should aim to validate these findings experimentally and explore long-term operational stability, scalable processing techniques, and alternative dopants for further optimization. Additionally, optimizing perovskite compositions and exploring scalable fabrication methods, such as slot-die coating, will be pursued. Environmental impact assessments and lifecycle analyses will ensure sustainability, while integration with real-world photovoltaic systems will validate practical applications. Advanced characterization techniques like time-resolved photoluminescence and computational modeling will provide deeper insights into charge dynamics and device performance. Investigating alternative doping elements and comparing their effects with magnesium doping will also be explored to identify potential improvements.
The datasets used and/or analysed during the current study available from the corresponding author on reasonable request.
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This work was supported by the Malaysian Ministry of Higher Education through FRGS grant FRGS/1/2020/TK0/UM/02/33, and HICoE grant no. JPT. S (BPKI)2000/016/018/015JId.4 (21)/2022003HICOE. The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project (Grant No. PNURSP2025R12), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project (Grant No. PNURSP2025R12), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
Institute of Sustainable Energy, Universiti Tenaga Nasional (UNITEN), Jalan Ikram- Uniten, Kajang, 43000, Selangor, Malaysia
Mohammad Nur-E-Alam, Boon Kar Yap & Tiong Seih Kiong
Department of Electrical and Electronic Engineering, College of Engineering, Universiti Tenaga Nasional, Jalan IKRAM-UNITEN, Kajang, 43000, Selangor, Malaysia
Boon Kar Yap & Tiong Seih Kiong
Department of Electrical Engineering, Faculty of Engineering, Universiti Malaya, Jalan Universiti, Kuala Lumpur, 50603, Malaysia
Mohammad Aminul Islam
Miyan Research Institute, International University of Business Agriculture and Technology (IUBAT), Dhaka, 1230, Bangladesh
Mohammad Aminul Islam
Centre of Printable Electronics, Institute for Advanced Studies, Universiti Malaya, Kuala Lumpur, 50603, Malaysia
Mohammad Aminul Islam
Department of Mechanical Engineering, Faculty of Engineering, Universiti Malaya, Jalan Universiti, Kuala Lumpur, 50603, Malaysia
Tan Chou Yong
Faculty of Artificial Intelligence and Engineering, Multimedia University, Persiaran Multimedia, Cyberjaya, 63100, Selangor, Malaysia
Kah-Yoong Chan
Centre for Advanced Devices and Systems, Centre of Excellence for Robotics and Sensing Technologies, Multimedia University, Persiaran Multimedia, Cyberjaya, 63100, Selangor, Malaysia
Kah-Yoong Chan & Gregory Soon How Thien
Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka, 1349, Bangladesh
Mohammad Khairul Basher
Centre for Promotion of Research, Graphic Era (Deemed to be University), Clement Town, Dehradun, India
Mohammad Khairul Basher
Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O Box 84428, Riyadh, 11671, Saudi Arabia
Nissren Tamam
Faculty of Graduate Studies, Daffodil International University, Daffodil Smart City, Birulia, Savar, Dhaka, 1216, Bangladesh
Mayeen Uddin Khandaker
Applied Physics and Radiation Technologies Group, CCDCU, Faculty of Engineering and Technology, Sunway University, 47500 Bandar Sunway, Selangor, Malaysia
Mayeen Uddin Khandaker
Department of Physics, College of Science, Korea University, 145 Anam-ro, Seongbuk-gu, Seoul, 02841, Republic of Korea
Mayeen Uddin Khandaker
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M.N-E-A.: Writing – review & editing, Writing – original draft, Visualization, Validation, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. B.K.Y: Visualization, Validation, Supervision, Formal analysis, Data curation. M.K.B.: Writing – review & editing, Visualization, Methodology, Formal analysis. G.S.H.T.: Visualization, Validation, Formal analysis. K.-Y.C.: Visualization, Validation, Formal analysis. T.C.Y.: Visualization, Validation, Formal analysis. T.S.K.: Visualization, Supervision, Formal analysis. M.A.I.: Writing – review & editing, Visualization, Validation, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. N.T. and M.U.K.: Writing – review & editing, Formal analysis, Data curation, Funding. All the authors have read and agreed to the published version of the manuscript.
Correspondence to Mayeen Uddin Khandaker.
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Nur-E-Alam, M., Yap, B.K., Islam, M.A. et al. Spin-coated mg-doped ZnO thin films as electron transport layers for efficient and stable perovskite solar cells. Sci Rep 15, 36618 (2025). https://doi.org/10.1038/s41598-025-20503-x
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