三碘化物
钙钛矿(结构)
甲脒
光伏系统
带隙
材料科学
密度泛函理论
太阳能电池
钙钛矿太阳能电池
能量转换效率
锡
光电子学
计算化学
化学
物理化学
电气工程
色素敏化染料
工程类
电解质
冶金
电极
结晶学
作者
Abrar Rauf,Saugata Sarker,Md. Shafiqul Islam,Hasan Al Jame,Sumaiyatul Ahsan,Md Tohidul Islam,Sadiq Shahriyar Nishat,Kazi Md. Shorowordi,Joaquin Carbonara,Saquib Ahmed
出处
期刊:Solar Energy
[Elsevier]
日期:2023-03-01
卷期号:253: 375-388
被引量:4
标识
DOI:10.1016/j.solener.2023.02.034
摘要
In this study, the effects of Bromide doping into iodide sites in cesium tin triiodide (CsSnI3), methylammonium tin triiodide (MASnI3) and formamidinium tin triiodide (FASnI3), were investigated using a novel multiscale computational approach. Density functional theory (DFT) was used to probe the impact of Br addition on the electronic structure and the bandgap, while Solar Cell Capacitance Simulator (SCAPS) was used to numerically simulate & optimize solar devices containing these perovskite absorbers. A set of supervised machine learning algorithms were used to model the relationship between SCAPS input and output parameters to determine which input parameters have significant contributions to solar cell efficiency. This information was used to couple DFT & SCAPS; allowing the use of accurate band gap values predicted by DFT-1/2 approach, as inputs in device scale simulations. The novel framework was then successfully applied to predict the combined effect of bromide concentration and solar cell geometry on the power conversion efficiency (PCE). Furthermore, the predicted trends were explained both in the context of the underlying electronic structures and device performance parameters. For a set of common device configurations our work predicted maximum efficiencies of 4.08 %, 9.61 % and 12.1 % for pristine CsSnI3, MASn(I0.75Br0.25)3 and FASn(I0.75Br0.25)3 with absorber layer thicknesses of 400 nm, 300 nm and 600 nm respectively. These results highlight the potential of our computational approach in predicting the impact of perovskite stoichiometry on the device performance as a function of modifications to the electronic structure.
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