Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1209, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2022.113624
Keywords
DFT-study; Sn-based perovskites; Light-emitting diodes; Solar cells
Categories
Funding
- King Khalid University, Saudi Arabia (Deanship of Scientific Research) [R.G.P.2/153/42]
Ask authors/readers for more resources
The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br, Cl) based on Sn were investigated. These materials have a direct and narrow band gap, high optical absorption, and conductivity, making them suitable for solar cells, LEDs, and other applications.
The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br, Cl) based on Sn were investigated using a Density Functional Theory (DFT) based Cambridge Serial Total Energy Package (CASTEP) code with Ultrasoft Pseudo-Potential (USP) plane-wave and Perdew-Burke-Ernzerhof (PBE) exchange-correlation function of the Generalized Gradient Approximation (GGA). The calculated lattice parameters and band gap match well with the previous studies. These materials have a direct and narrow band gap and can be utilized to increase the conductivity. All the compounds are found anisotropic and ductile according to the anisotropic factor and Poisson's ratio, respectively. These compounds have high optical absorption and conductivity, according to optical characteristics, and have been discovered to be a promising contender for solar cell applications. Due to their direct band gap, these materials are also suitable for light-emitting diodes (LED) and other reflectivity purposes. CsSnI3 may be a better choice for LEDs and solar cells due to its narrower band gap.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available