Electronic, optical and transport properties of perovskite compounds ARhO3 (A = Bi, Lu): A first principle investigations

The environmental problems have been arisen and the importance of electronic, optical and thermoelectric applications is being well re-recognized. Orthorhombic structure of perovskite materials ARhO3 (A = Bi, Lu) have been gaining interest recently due to their unique and tunable electronic and crys...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2021-02, Vol.603, p.412588, Article 412588
Main Authors: Baira, M., Siad, A. Bekhti, Messekine, S.
Format: Article
Language:English
Subjects:
Band gap
Band structure
Crystal structure
DFT calculations
Electromagnetic absorption
Figure of merit
First principles
Mathematical analysis
Optical properties
Perovskite
Perovskite materials
Perovskites
Refractivity
TB-mBJ
Thermoelectric properties
Thermoelectricity
Transport properties
Transport theory
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Summary:The environmental problems have been arisen and the importance of electronic, optical and thermoelectric applications is being well re-recognized. Orthorhombic structure of perovskite materials ARhO3 (A = Bi, Lu) have been gaining interest recently due to their unique and tunable electronic and crystal structure. First principle calculations reveal a semiconductor behavior for both materials. Band structure and density of states using TB-mBJ potential, show that our compounds having an indirect band gap for BiRhO3 and direct one for LuRhO3. Moreover, the optical spectra are analyzed by dielectric constants, refractive index and absorption of light. BoltzTraP code is executed to investigate the thermoelectric characteristic through Boltzmann transport theory. The maximum figure of merit ZT calculated at 200 K for n-type and p-type BiRhO3 are ~0.95 and ~0.016, respectively, and at 400K for n-type and p-type LuRhO3 are ~1.09 and ~0.29, respectively. Results suggest that both crystals can be promising candidates for thermoelectric devices.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2020.412588