Structural stability, electronic, optical, and thermoelectric properties of layered perovskite Bi 2 LaO 4 I.

Autor: Joshi RK; Central Department of Physics, Tribhuvan University Kathmandu Nepal madhav.ghimire@cdp.tu.edu.np.; Condensed Matter Physics Research Center (CMPRC) Butwal Rupandehi Nepal., Bhandari SR; Central Department of Physics, Tribhuvan University Kathmandu Nepal madhav.ghimire@cdp.tu.edu.np.; Condensed Matter Physics Research Center (CMPRC) Butwal Rupandehi Nepal.; Leibniz IFW Dresden Helmholtzstr. 20 01069 Dresden Germany., Ghimire MP; Central Department of Physics, Tribhuvan University Kathmandu Nepal madhav.ghimire@cdp.tu.edu.np.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2022 Aug 25; Vol. 12 (37), pp. 24156-24162. Date of Electronic Publication: 2022 Aug 25 (Print Publication: 2022).
DOI: 10.1039/d2ra03859e
Abstrakt: Layered perovskites are an interesting class of materials due to their possible applications in microelectronics and optoelectronics. Here, by means of density functional theory calculations, we investigated the structural, elastic, electronic, optical, and thermoelectric properties of the layered perovskite Bi 2 LaO 4 I within the parametrization of the standard generalized gradient approximation (GGA). The transport coefficients were evaluated by adopting Boltzmann semi-classical theory and a collision time approach. The calculated elastic constants were found to satisfy the Born criteria, indicating that Bi 2 LaO 4 I is mechanically stable. Taking into account spin-orbit coupling (SOC), the material was found to be a non-magnetic insulator, with an energy bandgap of 0.82 eV (within GGA+SOC), and 1.85 eV (within GGA+mBJ+SOC). The optical-property calculations showed this material to be optically active in the visible and ultraviolet regions, and that it may be a candidate for use in optoelectronic devices. Furthermore, this material is predicted to be a potential candidate for use in thermoelectric devices due to its large value of power factor, ranging from 2811 to 7326 μW m -1 K -2 , corresponding to a temperature range of 300 K to 800 K.
Competing Interests: There is no conflict of interest.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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