Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 814, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2019.152137
Keywords
Oxysulfides; BoltzTrap; LaOPbBiS3; Anisotropy in thermoelectrics; Layered materials
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Funding
- Ministry of Education and Science of the Russian Federation [K3-2018-040]
- JNCASR
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In this paper, we investigate the atomic and electronic structure and the lattice dynamics of layered oxysulfide LaOPbBiS3 using first-principles Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) calculations. The thermoelectric (TE) properties are characterized by semi-classical Boltzmann theory with rigid band approximation. We find high anisotropy in the electronic structure due to a tetragonal crystal structure of the material and weaker electronic interaction between the interlayer. Strong hybridization of acoustic phonon modes and low-frequency optical mode is observed in our simulation. (C) 2019 Elsevier B.V. All rights reserved.
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