Effect of biaxial strain on structural, electronic, optical and thermoelectric properties of LiNbO3: Ab-initio calculations

• Published in: Chemical physics letters Vol. 805; p. 139929
• Main Authors: Ait brahim, I., Bekkioui, N., Tahiri, M., Ez-Zahraouy, H.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.10.2022
• Subjects: Biaxial Strain; Density functional theory; Electronic properties; First-principle calculations; Optical properties; Structural properties; Thermoelectric properties; Biaxial Strain; Electronic properties; First-principle calculations; Optical properties; Density functional theory; Structural properties; Thermoelectric properties
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2022.139929

[Display omitted] •Ab-initio calculations of LiNbO3 using Wien2k code with GGA-PBE and HSE06 approximation.•calculate lattice thermal conductivity using Gibbs code and thermoelectric propreties using BoltzTraP simulation.•Study of structural, electronic and optical properties of lithium niobate (LiNbO3) under compressive and tensile biaxial strain.•The biaxial strain affects value of the LiNbO3 band gap retaining the semi-conductive nature.•Under compressive strain, the band gap increases but under tensile strain, the band gap decreases. The theoretical effects of biaxial strain on the structural, electronic, optical, and thermoelectric properties of LiNbO3 were investigated using the Wien2k and BoltzTraP programs with the GGA approximation. The lattice thermal conductivity was calculated by the GIBBS code. We demonstrate that the bandgap value decreases and increase with the tensile and compressive strain respectively. The optical absorption and the optical conductivity of LiNbO3 can be enhanced by applying tensile biaxial strain. The thermoelectric properties are also investigated. LiNbO3 pure and under the biaxial strain is a p-type material. Our compounds are promising candidates for thermoelectric applications.