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<p>In this article, the theoretical background of MASnBr<sub>3</sub> and Cs<sub>2</sub>TiBr<sub>6</sub> was carried out using density functional theory (DFT) by evaluating the electronic properties through the frontier molecular orbital, UV–visible absorption spectra and density of state spectra. Also, a simulation was conducted to optimize a proposed solar cell to improve the performance of perovskite solar cells (PSCs). This cell is composed of six stacked materials, namely FTO/ETL/MASnBr<sub>3</sub>/Cs<sub>2</sub>TiBr<sub>6</sub>/HTL/Au, and features a double active layer consisting of two perovskites, MASnBr<sub>3</sub> and Cs<sub>2</sub>TiBr<sub>6</sub>. The simulations were carried out using the SCAPS-1D software. Initially, the impact of the electron transport layer (ETL) on the cell’s output parameters was analysed using different materials, such as ZnO, SnO<sub>2</sub>, WS<sub>2</sub>, PCBM, C60, CdS, TiO<sub>2</sub>, CdZnS and ZnSe. Additionally, the effect of the HTL on the photovoltaic parameters of the cell was studied using materials such as MoO<sub>3</sub>, CuSCN, NiO, CuSbS<sub>2</sub>, Cu<sub>2</sub>O, CuI, CuO, PEDOT:PSS, Cs<sub>2</sub>TiBr<sub>6</sub> and P3HT. Subsequently, the thickness and doping density of the two active layers were optimized. The thickness and doping density of the ETL and HTL were also optimized. Finally, the effect of different materials on the cell’s performance was examined. The cell demonstrated remarkable performance, achieving parameters such as the open-circuit voltage <i>V</i><sub>oc</sub> = 1,22 V, <i>J</i><sub>sc</sub> = 33,76 mA cm<sup>–2</sup>, FF = 89,40% and PCEs = 36,81% for the optimized parameters, including a ZnSe ETL, a MoO<sub>3</sub> HTL with a thickness of 100 nm and a doping density of 10<sup>21</sup> cm<sup>–3</sup>, a thickness of 1000 nm for MASnBr<sub>3</sub> and 400 nm for Cs<sub>2</sub>TiBr<sub>6</sub>.</p>

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Using SCAPS to simulate solar cells by obtaining data for perovskites from DFT

  • 期刊论文

  • 发表日期：

    2025年10月11日

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  • K Dris,
  • N N Shafeera,
  • M Benhaliliba,
  • A Ben Ahmed,
  • H Bouandas,
  • R Kumar,
  • A Ayeshamariam

摘要

In this article, the theoretical background of MASnBr3 and Cs2TiBr6 was carried out using density functional theory (DFT) by evaluating the electronic properties through the frontier molecular orbital, UV–visible absorption spectra and density of state spectra. Also, a simulation was conducted to optimize a proposed solar cell to improve the performance of perovskite solar cells (PSCs). This cell is composed of six stacked materials, namely FTO/ETL/MASnBr3/Cs2TiBr6/HTL/Au, and features a double active layer consisting of two perovskites, MASnBr3 and Cs2TiBr6. The simulations were carried out using the SCAPS-1D software. Initially, the impact of the electron transport layer (ETL) on the cell’s output parameters was analysed using different materials, such as ZnO, SnO2, WS2, PCBM, C60, CdS, TiO2, CdZnS and ZnSe. Additionally, the effect of the HTL on the photovoltaic parameters of the cell was studied using materials such as MoO3, CuSCN, NiO, CuSbS2, Cu2O, CuI, CuO, PEDOT:PSS, Cs2TiBr6 and P3HT. Subsequently, the thickness and doping density of the two active layers were optimized. The thickness and doping density of the ETL and HTL were also optimized. Finally, the effect of different materials on the cell’s performance was examined. The cell demonstrated remarkable performance, achieving parameters such as the open-circuit voltage Voc = 1,22 V, Jsc = 33,76 mA cm–2, FF = 89,40% and PCEs = 36,81% for the optimized parameters, including a ZnSe ETL, a MoO3 HTL with a thickness of 100 nm and a doping density of 1021 cm–3, a thickness of 1000 nm for MASnBr3 and 400 nm for Cs2TiBr6.