利用新的无机立方钙钛矿XSnBr（X = Cs、Rb、K、Na）通过密度泛函理论（DFT）和SCAPS-1D实现效率超过30%。

Achieving efficiency above 30% with new inorganic cubic perovskites XSnBr (X = Cs, Rb, K, Na) DFT and SCAPS-1D.

作者信息

Rahman Md Ferdous, Al Galib Tanvir, Rahman Md Azizur, Rahman Md Hafizur, Harun-Or-Rashid Md, Islam Md Al Ijajul, Islam Md Monirul, Dhahri N, Irfan Ahmad

机构信息

Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.

Department of Physics, College of Science, Northern Border University, Arar, Saudi Arabia.

出版信息

Phys Chem Chem Phys. 2025 Jan 2;27(2):1155-1170. doi: 10.1039/d4cp01883d.

DOI:10.1039/d4cp01883d

PMID:39688345

Abstract

The solar sector is shifting towards lead-free, inorganic cubic halide perovskites due to their superior structural, electronic, and optoelectronic properties. This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of XSnBr (X = Cs, Rb, K, Na) and assesses their photovoltaic performance through the Solar Cell Capacitance Simulator - One Dimensional (SCAPS-1D). The results show each material has a direct band gap at the Γ-point, low optical losses, and high absorption, making them promising for solar and optoelectronic applications. For CsSnBr, RbSnBr, KSnBr, and NaSnBr absorbers with TiO electron transport layer (ETL), power conversion efficiencies (PCE) of 29.22%, 27.25%, 30.62%, and 29.51% were achieved, with open-circuit voltages () of 1.02, 0.87, 0.83, and 0.77 V, short-circuit currents () of 32.27, 36.72, 42.69, and 45.48 mA cm, and fill factors (FF) of 88.38, 85.18, 85.96, and 81.85%, respectively. Variations in X-cation size notably influence bandgap energy, band structure, and optoelectronic properties, impacting solar cell efficiency. This study supports the development of lead-free hybrid solar cells and other optoelectronic devices.

摘要

由于其优异的结构、电子和光电性能，太阳能领域正朝着无铅无机立方卤化物钙钛矿方向发展。本研究使用密度泛函理论（DFT）来研究XSnBr（X = Cs、Rb、K、Na）的结构、电子和光学性质，并通过一维太阳能电池电容模拟器（SCAPS-1D）评估其光伏性能。结果表明，每种材料在Γ点处都有直接带隙，光学损耗低，吸收高，这使其在太阳能和光电子应用方面具有潜力。对于具有TiO电子传输层（ETL）的CsSnBr、RbSnBr、KSnBr和NaSnBr吸收体，功率转换效率（PCE）分别达到29.22%、27.25%、30.62%和29.51%，开路电压（）分别为1.02、0.87、0.83和0.77 V，短路电流（）分别为32.27、36.72、42.69和45.48 mA cm，填充因子（FF）分别为88.38%、85.18%、85.96%和81.85%。X阳离子尺寸的变化显著影响带隙能量、能带结构和光电性能，进而影响太阳能电池效率。本研究支持无铅混合太阳能电池和其他光电器件的开发。