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A comparative study of structural, electronic and optical properties of cubic $$\hbox {CsPbI}_{3}$$: bulk and surface
- Source :
- Bulletin of Materials Science. 42
- Publication Year :
- 2019
- Publisher :
- Springer Science and Business Media LLC, 2019.
-
Abstract
- In order to acquire a reasonable description of the structural, electronic and optical properties of the perovskite compound $$\hbox {CsPbI}_{3}$$, first principle calculations have been computed by density functional theory implemented in the WIEN2k code. The calculations are presented within PBE-sol for exchange correlation functions coupled with modified-Becke–Johnson (mBJ) exchange potential. The (001) surfaces of $$\hbox {CsPbI}_{3}$$ for varying thicknesses have been constructed using the Structeditor program implemented in the WIEN2k code. The lattice constant, band gap and DOS have been computed. The $$\hbox {CsPbI}_{3}$$ bulk and surface exhibit a direct band gap located at the R symmetry point of the Brillouin zone. The band gap approaches experimental values when the exchange correlation function is coupled with mBJ. The optical properties of $$\hbox {CsPbI}_{3}$$ were computed in terms of dielectric properties, refractive index, extinction coefficient, absorption coefficient, conductivity, reflectivity and energy loss. The direct band gap nature and high-absorption power of the surfaces of $$\hbox {CsPbI}_{3}$$ in the (001) direction in the infrared, visible and ultraviolet energy range make it suitable for use in optical and optoelectronic devices.
- Subjects :
- Materials science
Condensed matter physics
Band gap
Order (ring theory)
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
WIEN2k
Brillouin zone
Lattice constant
Mechanics of Materials
General Materials Science
Density functional theory
Direct and indirect band gaps
0210 nano-technology
Energy (signal processing)
Subjects
Details
- ISSN :
- 09737669 and 02504707
- Volume :
- 42
- Database :
- OpenAIRE
- Journal :
- Bulletin of Materials Science
- Accession number :
- edsair.doi...........c5e4f809165275a5350206af52cc0e2a