密度泛函理论
体积模量
带隙
卤化物
晶格常数
折射率
摩尔吸收率
直接和间接带隙
衰减系数
材料科学
电介质
电子能带结构
电子结构
凝聚态物理
化学
计算化学
光学
光电子学
物理
无机化学
衍射
复合材料
作者
Mohammed Mehedi Hasan,Nazmul Hasan,Alamgir Kabir
出处
期刊:Cornell University - arXiv
日期:2023-02-04
标识
DOI:10.48550/arxiv.2302.02201
摘要
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the context of density functional theory DFT.The structural properties such as lattice parameter, cell volume, total energy, bulk modulus, pressure derivative, and tolerance factor are computed at equilibrium.The electronic density of states reveals the semiconducting nature of the compound and the band structure exhibits the nature of the band gap to be direct.HSE06 functional is introduced to correct the underestimated band gap as obtained in the GGA-PBE functional.The real and imaginary components of the dielectric function, absorption coefficient, energy loss function, reflectivity, refractive index, and extinction coefficient are analyzed and explained by electronic structures.
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