Biswas Bipul Chandra, Shimul Asadul Islam, Ghosh Avijit, Awaad Nasser S, Ibrahium Hala A
Department of Electrical and Electronic Engineering, Gopalganj Science and Technology University, Gopalganj, Bangladesh.
Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur, Bangladesh.
J Comput Chem. 2025 Sep 30;46(25):e70231. doi: 10.1002/jcc.70231.
Calcium bismuth chloride (CaBiCl), an accessible and nontoxic chemical, exhibits considerable promise as a photovoltaic absorber material. This research investigates the structural, optical, and electrical properties of CaBiCl utilizing the CASTEP module in the context of density functional theory (DFT). To enhance the photovoltaic efficacy of CaBiCl-based solar cells (SCs), two hole transport layers (HTLs), Spiro-OMeTAD and P3HT, and two electron transport layers (ETLs), C and WS, were investigated. The Solar Cell Capacitance Simulator (SCAPS-1D) was utilized to undertake a comprehensive numerical analysis of CaBiCl SCs, employing essential semiconductor equations such as Poisson's equation, the carrier continuity equations, and the drift-diffusion model. A comprehensive parameter analysis was performed, including factors such as layer thickness, doping density, temperature, carrier production and recombination rates, defect densities at the interfaces and the bulk material, quantum efficiency, and series vs. shunt resistance. After optimizing the ETL and HTL settings, a maximum power conversion efficiency (PCE) of 27.54% was attained using WS as the ETL and P3HT as the HTL. This arrangement produced a short-circuit current density (J) of 23.393 mA/cm, an open-circuit voltage (V) of 1.313 V, and a fill factor (FF) of 89.64%. The results highlight the significant potential of CaBiCl as an effective absorber material, especially in conjunction with WS and P3HT, for the progression of high-efficiency perovskite heterostructure SCs.
氯化钙铋（CaBiCl）是一种易得且无毒的化学品，作为一种光伏吸收材料展现出了巨大的潜力。本研究在密度泛函理论（DFT）的背景下，利用CASTEP模块研究了CaBiCl的结构、光学和电学性质。为了提高基于CaBiCl的太阳能电池（SCs）的光伏效率，研究了两种空穴传输层（HTLs），即Spiro-OMeTAD和P3HT，以及两种电子传输层（ETLs），即C和WS。利用太阳能电池电容模拟器（SCAPS-1D）对CaBiCl太阳能电池进行了全面的数值分析，采用了诸如泊松方程、载流子连续性方程和漂移扩散模型等基本半导体方程。进行了全面的参数分析，包括层厚度、掺杂密度、温度、载流子产生和复合率、界面和体材料处的缺陷密度、量子效率以及串联与并联电阻等因素。在优化了ETL和HTL设置后，以WS作为ETL，P3HT作为HTL时，最大功率转换效率（PCE）达到了27.54%。这种配置产生了23.393 mA/cm的短路电流密度（J）、1.313 V的开路电压（V）和89.64%的填充因子（FF）。结果突出了CaBiCl作为一种有效吸收材料的巨大潜力，特别是与WS和P3HT结合时，对于高效钙钛矿异质结构太阳能电池的发展具有重要意义。
