Sarhani Mohammed ElSaid, Dahame Tahar, Belkhir Mohamed Lamine, Bentria Bachir, Begagra Anfal
Materials Physics Laboratory, Amar Thlidji University, Laghouat, Algeria.
Materials Laboratory for Applications and Valorization of Renewable Energy, Amar Thlidji University, Laghouat, Algeria.
Heliyon. 2023 Sep 2;9(9):e19808. doi: 10.1016/j.heliyon.2023.e19808. eCollection 2023 Sep.
In this theoretical study, the potential of KGeCl was investigated as a lead-free perovskite active layer for perovskite solar cells. Calculations of the structural, electronic, elastic, optic, and thermoelectric properties of KGeCl in its cubic, tetragonal, and orthorhombic phases were performed using the generalized gradient approximation (GGA) within the wien2k package. The findings demonstrated that the tetragonal crystalline structure of KGeCl3 exhibited the least energy content, rendering it the most thermodynamically stable phase. It was found that the electronic band structure of KGeCl exhibited a direct band gap of 0.92 eV, thus positioning it as a material with promise for utilization as a photovoltaic absorber. Furthermore, the elastic properties of KGeCl were calculated, indicating the presence of suitable mechanical stability for practical applications. Additionally, the optical properties and thermoelectric performance of KGeCl were examined, thereby highlighting its potential for incorporation into thermoelectric devices. In summary, our research showcases how KGeCl holds significant promise as a viable substitute for lead-based perovskite materials in applications such as solar cells and other optoelectronic devices.
在这项理论研究中，对KGeCl作为钙钛矿太阳能电池无铅钙钛矿活性层的潜力进行了研究。使用wien2k软件包中的广义梯度近似（GGA）对KGeCl立方相、四方相和正交相的结构、电子、弹性、光学和热电性质进行了计算。研究结果表明，KGeCl3的四方晶体结构能量含量最低，使其成为热力学上最稳定的相。研究发现，KGeCl的电子能带结构具有0.92 eV的直接带隙，因此将其定位为有潜力用作光伏吸收体的材料。此外，计算了KGeCl的弹性性质，表明其具有适用于实际应用的机械稳定性。此外，还研究了KGeCl的光学性质和热电性能，从而突出了其纳入热电装置的潜力。总之，我们的研究表明，KGeCl在太阳能电池和其他光电器件等应用中作为铅基钙钛矿材料的可行替代品具有巨大潜力。
