Numerical Simulation of the Effect of Mg-Doped TiO2 Electron Transport Layer on the Performance of Tetragonal MAPbI3 Perovskite Solar Cells
- 1College of Physics, Changchun Normal University, Changchun 130032, China
- 2Changchun Jilin University Zhengyuan Information Technologies Co., Ltd., Changchun 130012, China
Abstract
A systematic SCAPS-1D simulation was performed to evaluate the effects of charge-transport-layer selection, MAPbI3 crystal phase, TiO2 modification, and key device parameters on the photovoltaic performance of MAPbI3-based perovskite solar cells. Twenty-five combinations of five electron transport layers (ETLs) and five hole transport layers were first screened using tetragonal MAPbI3 as the absorber. The TiO2/P3HT combination exhibited the highest power conversion efficiency (PCE) of 23.653% and was selected for subsequent analysis. Comparison of cubic, orthorhombic, and tetragonal MAPbI3 showed that the tetragonal phase delivered the highest PCE, primarily owing to its higher short-circuit current density despite its relatively lower open-circuit voltage. Li-, Co-, Mg-, and Al-doped TiO2 ETLs were then evaluated, among which Mg:TiO2 produced the largest and most consistent performance improvement, increasing the PCE of the tetragonal device to 23.951%, mainly through an enhancement in fill factor. The selected Glass/FTO/Mg:TiO2/tetragonal-MAPbI3/P3HT/Au device was further optimized by varying the absorber thickness, Mg:TiO2 donor concentration, MAPbI3 bulk defect density, interface defect density, and back-contact work function. Under the stepwise-selected low-defect conditions, the device achieved a simulated open-circuit voltage of 1.166 V, short-circuit current density of 27.600 mA cm−2, fill factor of 87.580%, and PCE of approximately 28.18%. The results highlight the importance of jointly optimizing absorber properties, electron-transport characteristics, defect density, and contact energetics, and they provide a theoretical basis for narrowing the experimental design space of high-performance MAPbI3 perovskite solar cells.
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BibTeX
@article{shi2026numerical,
title = {{Numerical Simulation of the Effect of Mg-Doped TiO2 Electron Transport Layer on the Performance of Tetragonal MAPbI3 Perovskite Solar Cells}},
author = {Chunlei Shi and Xuan Yu and Ji Liu and Zhiyuan Chen and Jian Jiao},
journal = {Nanomaterials (Basel, Switzerland)},
year = {2026},
month = sep,
doi = {10.3390/nano16191237},
url = {https://europepmc.org/article/PMC/PMC13667230},
note = {CC BY},
}
RIS
TY - JOUR
TI - Numerical Simulation of the Effect of Mg-Doped TiO2 Electron Transport Layer on the Performance of Tetragonal MAPbI3 Perovskite Solar Cells
AU - Chunlei Shi
AU - Xuan Yu
AU - Ji Liu
AU - Zhiyuan Chen
AU - Jian Jiao
PY - 2026
DA - 2026/09/30
JO - Nanomaterials (Basel, Switzerland)
DO - 10.3390/nano16191237
UR - https://europepmc.org/article/PMC/PMC13667230
AB - A systematic SCAPS-1D simulation was performed to evaluate the effects of charge-transport-layer selection, MAPbI3 crystal phase, TiO2 modification, and key device parameters on the photovoltaic performance of MAPbI3-based perovskite solar cells. Twenty-five combinations of five electron transport layers (ETLs) and five hole transport layers were first screened using tetragonal MAPbI3 as the absorber. The TiO2/P3HT combination exhibited the highest power conversion efficiency (PCE) of 23.653% and was selected for subsequent analysis. Comparison of cubic, orthorhombic, and tetragonal MAPbI3 showed that the tetragonal phase delivered the highest PCE, primarily owing to its higher short-circuit current density despite its relatively lower open-circuit voltage. Li-, Co-, Mg-, and Al-doped TiO2 ETLs were then evaluated, among which Mg:TiO2 produced the largest and most consistent performance improvement, increasing the PCE of the tetragonal device to 23.951%, mainly through an enhancement in fill factor. The selected Glass/FTO/Mg:TiO2/tetragonal-MAPbI3/P3HT/Au device was further optimized by varying the absorber thickness, Mg:TiO2 donor concentration, MAPbI3 bulk defect density, interface defect density, and back-contact work function. Under the stepwise-selected low-defect conditions, the device achieved a simulated open-circuit voltage of 1.166 V, short-circuit current density of 27.600 mA cm−2, fill factor of 87.580%, and PCE of approximately 28.18%. The results highlight the importance of jointly optimizing absorber properties, electron-transport characteristics, defect density, and contact energetics, and they provide a theoretical basis for narrowing the experimental design space of high-performance MAPbI3 perovskite solar cells.
SN - 2079-4991
ER -