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A computational insight of electronic and optical properties of Cd-doped BaZrO3
- Source :
- Chinese Journal of Physics. 66:318-326
- Publication Year :
- 2020
- Publisher :
- Elsevier BV, 2020.
-
Abstract
- First principles calculations are carried out to explore the structural, electronic and optical properties of Pure and Cd-doped BaZrO3, an oxide-based perovskite material. To investigate these properties, Ultra-soft pseudo-potential (USP) is used as incorporated in Cambridge Serial Total Energy Package (CASTEP). In this system, the generalized gradient approximation (GGA) proposed by Perdew-Burke Erzenhoff (PBE) is used for exchange correlation potential. Cadmium (Cd) doping at Ba-site is more favorable as compare to Zr-site because new gamma points occurred which not only affects the electronic structure of the BaZrO3 but also reduces the band gap from 3.127eV to 1.326eV and a transformation from indirect to direct band gap occurred. After doping, Fermi level shifted towards valance band which exhibits the characteristic of p-type semiconductor material. In optical properties, the absorption spectrum, refractive index (2.73), dielectric constants, reflectivity and energy loss function of the doped in comparison with pure material is presented. It has good optical response in UV region. The doping changes the optical behavior of BZO drastically thus making this material more effective for optoelectronic applications.
- Subjects :
- Materials science
Condensed matter physics
Band gap
Doping
Fermi level
General Physics and Astronomy
Electronic structure
Dielectric
01 natural sciences
010305 fluids & plasmas
Condensed Matter::Materials Science
symbols.namesake
0103 physical sciences
CASTEP
symbols
Direct and indirect band gaps
010306 general physics
Perovskite (structure)
Subjects
Details
- ISSN :
- 05779073
- Volume :
- 66
- Database :
- OpenAIRE
- Journal :
- Chinese Journal of Physics
- Accession number :
- edsair.doi...........cf4282cfb1714907517683b890802258