Zahra Fatema-Tuz-, Hasan Md Mehidi, Hossen Md Bokhtiar, Islam Md Rasidul
Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, Bangladesh.
Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, Bangladesh.
Heliyon. 2024 Jun 17;10(13):e33096. doi: 10.1016/j.heliyon.2024.e33096. eCollection 2024 Jul 15.
The main focus of this research is to explore the properties and photovoltaic application of AgCdF, and hence, initially, the CASTEP software was used in this study to assess the structural, optical, mechanical, and electrical characteristics of the AgCdF perovskite absorber layer within the context of the density functional theory (DFT) method. AgCdF resulting from the structural research is confirmed to be chemically and thermodynamically stable by the estimated tolerance factor and formation enthalpy. According to the band structure analysis, AgCdF is an indirect band gap semiconductor with a band gap of 1.106 eV, where the electrons of Cd-4d and F-2s dominate the band edges of this semiconductor. Analysis of mechanical properties revealed that the AgCdF cubic perovskite has a stable structure and enhanced ductility, indicating superior machinability. After completing the DFT analysis, a one-dimensional solar cell capacitance simulator 1D (SCAPS-1D) was used with three popular electron transport layers (ETLs), including ZnO, PCBM, and C, to examine the photovoltaic (PV) performance of various AgCdF-based solar cell heterostructures. Based on simulation findings, the device design with ITO/ZnO/AgCdF/CuI/Au showed the highest photoconversion efficiency compared to the other configurations. A detailed analysis was conducted for the aforementioned configurations to determine the impact of variations in the absorber and ETL thickness on PV performance. Moreover, the effects of the three designs were assessed in terms of function, generation and recombination rate, capacitance, operating temperature, series and shunt resistance, and Mott-Schottky. Thus, this comprehensive simulation with validation results demonstrated the true potential of AgCdF absorber with appropriate ETLs such as ZnO, PCBM, and C; on the other hand, the CuI as hole transport layer (HTL), paving the way for promising studies to develop high-efficiency AgCdF PSCs for the photovoltaic industry.
本研究的主要重点是探索AgCdF的性质及其光伏应用，因此，最初在本研究中使用CASTEP软件，在密度泛函理论（DFT）方法的背景下评估AgCdF钙钛矿吸收层的结构、光学、机械和电学特性。通过估计的容忍因子和生成焓，结构研究得出的AgCdF在化学和热力学上是稳定的。根据能带结构分析，AgCdF是一种间接带隙半导体，带隙为1.106 eV，其中Cd-4d和F-2s电子主导该半导体的带边。机械性能分析表明，AgCdF立方钙钛矿具有稳定的结构和增强的延展性，表明其可加工性优异。完成DFT分析后，使用一维太阳能电池电容模拟器1D（SCAPS-1D）和三种常见的电子传输层（ETL），包括ZnO、PCBM和C，来研究各种基于AgCdF的太阳能电池异质结构的光伏（PV）性能。基于模拟结果，与其他配置相比，ITO/ZnO/AgCdF/CuI/Au器件设计显示出最高的光电转换效率。对上述配置进行了详细分析，以确定吸收层和ETL厚度变化对光伏性能的影响。此外，还从功能、产生和复合率、电容、工作温度、串联和并联电阻以及莫特-肖特基等方面评估了这三种设计的效果。因此，这种具有验证结果的综合模拟证明了AgCdF吸收层与诸如ZnO、PCBM和C等合适的ETL相结合的真正潜力；另一方面，CuI作为空穴传输层（HTL），为光伏行业开发高效AgCdF钙钛矿太阳能电池的有前景研究铺平了道路。
