Hossain M Khalid, Sadat Kazi Md, Uddin M Shihab, Datta Apon Kumar, Kanjariya Prakash, Reddy M Sudhakara, Kalia Rishiv, Selvaraj Barani, Bahajjaj Aboud Ahmed Awadh, Balachandran R, Hajjiah Ali, Haldhar Rajesh
Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka, 1349, Bangladesh.
Department of Advanced Energy Engineering Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka, 816-8580, Japan.
Sci Rep. 2025 May 30;15(1):19014. doi: 10.1038/s41598-025-98351-y.
In this theoretical study, potential KTiI perovskite material has been used as the absorber layer of the investigated perovskite solar cells (PSCs). The SCAPS-1D program was used to conduct the numerical analysis where 10 different hole transport layers (HTLs) and 4 electron transport layers (ETLs) were used to find the best optimum device structure. While various HTLs were studied, D-PBTTT-14 showed the best-optimized performance and therefore it was chosen as the final HTL material for further studies in combination with 4 ETL materials. Different device parameters such as the thickness of the absorber, HTL, and ETL layers; doping concentrations, and defect densities are varied in this work to optimize the investigated device structures. Moreover, the effect of temperature, series and shunt resistance, J-V curve, Q-E curve, recombination and generation rates were explored in this study. After optimizing various device parameters, the device with CdZnS ETL demonstrated superior performance compared to other ETL devices. It achieved a power conversion efficiency (PCE) of 26.21%, fill factor (FF) of 88.06%, short-circuit current density (J) of 20.951 mA/cm², and an open-circuit voltage (V) of 1.4205 V. Under fully optimized conditions, LBSO, NbO, and PCBM ETL devices showed PCE of 22.06%, 23.24%, and 23.12%, respectively. Based on the findings of this study, it can be stated that this work could be valuable for the practical implementation of KTiI absorber-based PSCs.
在这项理论研究中，潜在的KTiI钙钛矿材料被用作所研究的钙钛矿太阳能电池（PSC）的吸收层。使用SCAPS-1D程序进行数值分析，其中使用10种不同的空穴传输层（HTL）和4种电子传输层（ETL）来寻找最佳的器件结构。在研究各种HTL时，D-PBTTT-14表现出最佳优化性能，因此被选为最终的HTL材料，以便与4种ETL材料结合进行进一步研究。在这项工作中，改变了不同的器件参数，如吸收层、HTL和ETL层的厚度；掺杂浓度和缺陷密度，以优化所研究的器件结构。此外，本研究还探讨了温度、串联和并联电阻、J-V曲线、Q-E曲线、复合和产生速率的影响。在优化各种器件参数后，与其他ETL器件相比，具有CdZnS ETL的器件表现出优异的性能。它实现了26.21%的功率转换效率（PCE）、88.06%的填充因子（FF）、20.951 mA/cm²的短路电流密度（J）和1.4205 V的开路电压（V）。在完全优化的条件下，LBSO、NbO和PCBM ETL器件的PCE分别为22.06%、23.24%和23.12%。基于这项研究的结果，可以说这项工作对于基于KTiI吸收体的PSC的实际应用可能具有重要价值。
