.png){kind=icon}
.png){kind=icon}
Return
First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x=0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation
.png){kind=icon}
PRE
AI
B
A
DOI：10.1016/j.chemphys.2025.112921.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl3-xBrx using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl3-xBrx with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl3-xBrx have semiconductor nature with a direct band gap that lies in the visible range (Eg = 0.895-1.749 eV). All compounds of CsSnCl3-xBrx are mechanically stable with inherent ductility and a Debye temperature theta D of 97.4-171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.
Keywords:
Doped halide perovskites
Semiconductors
Optoelectronic properties
Solar cells
Photovoltaics
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
Organization
No organization information available
Cited Papers