Fatmi M, Bouferrache K, Ghebouli M A, Ghebouli B, Alanazi Faisal Katib, Albaqami Munirah D, Mohammad Saikh, Benali A
Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, 19000, Setif, Algeria.
Department of Physics, Faculty of Science, University of M'sila University Pole, Road Bourdj Bou Arreiridj, 28000, M'sila, Algeria.
Sci Rep. 2025 Jul 1;15(1):20851. doi: 10.1038/s41598-025-04600-5.
First-principles calculations carried out using the full potential linearized augmented planewave (FPLAPW) method as implemented in the Wien2K code indicate that the ground state volume of CsAgInBr and CsAgInCl is 2400 (a.u) and 2050 (a.u), which corresponds to a unit cell energy minimum of - 84,842.919545 Ryd and - 59,101.325763 Ryd. The negative formation energy, Goldschmidt tolerance factor closer to unity and octahedral factor greater than 0.41justify their thermodynamic and structural stability of our investigated double perovskites. The reported lattice constant, ground state energy, bulk modulus and its pressure derivative are closer to their available experimental and theoretical data. Optical analysis reveals high absorption in the visible to ultraviolet range, along with enhanced dielectric constants and optical conductivity. CsAgInX(X = Cl, Br) double perovskites are promising candidates for solar cells, thermoelectric devices, and energy harvesting applications due to their tunable band gap, high optical absorption, and enhanced thermoelectric performance.
使用Wien2K代码中实现的全势线性缀加平面波（FPLAPW）方法进行的第一性原理计算表明，CsAgInBr和CsAgInCl的基态体积分别为2400（原子单位）和2050（原子单位），这对应于晶胞能量最小值为 -84842.919545里德和 -59101.325763里德。负形成能、接近1的戈尔德施密特容忍因子以及大于0.41的八面体因子证明了我们所研究的双钙钛矿的热力学和结构稳定性。报道的晶格常数、基态能量、体模量及其压力导数与现有的实验和理论数据更接近。光学分析表明，在可见光到紫外光范围内有高吸收，同时介电常数和光导率增强。由于其可调带隙、高光学吸收和增强的热电性能，CsAgInX（X = Cl，Br）双钙钛矿是太阳能电池、热电装置和能量收集应用的有前途的候选材料。
