DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6

被引：79
作者：
Caid, M. [1 ,2 ]
Rached, D. [2 ]
Al-Qaisi, S. [3 ]
Rached, Y. [4 ,5 ]
Rached, H. [2 ,6 ]
机构：
[1] Ecole Normale Super Bou Saada, Dept Phys, Bou Saada 28001, Algeria
[2] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Magnet Mat Lab LMM, Sidi Bel Abbes 22000, Algeria
[3] Palestinian Minist Educ & Higher Educ, Nablus, Palestine
[4] Univ Sci & Technol USTO MB, Lab Etud Phys Mat LEPM, El Mnaouar Oran 31000, Algeria
[5] Univ Ahmed Ben Yahia El Wancharisi Tissemsilt, Dept Sci Mat, Fac Sci & Technol, Tissemsilt 38000, Algeria
[6] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Chlef 02000, Algeria
来源：
SOLID STATE COMMUNICATIONS | 2023年 / 369卷
关键词：
Double perovskite; DFT calculations; Electronic structures; Optical responses; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; CS2AGBIX6; X; BR; 1ST-PRINCIPLES; STABILITY; SOLIDS; DESIGN; CELLS; CL;
D O I：
10.1016/j.ssc.2023.115216
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Lead-free halide double perovskite materials have recently attracted considerable interest from the scientific community due to their vast potential in optoelectronic applications without toxicity issues. Herein, we report a new lead-free halide double perovskite, namely Cs2CdZnCl6, based on DFT calculations. We found that Cs2CdZnCl6 is mechanically stable in the cubic nonmagnetic phase. The Electronic band structure calculations revealed that this compound exhibits a direct semiconductor band gap of 1.43 eV. The dielectric function e, reflectivity R, refractive index n, absorption coefficient & alpha;, and optical conductivity & sigma; are analyzed up to 13.0 eV. Furthermore, it is found that the studied compound has a significant photoresponse in the ultraviolet light region. Finally, the findings suggest that Cs2CdZnCl6 is a promising material for optoelectronic applications.
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页数：6
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