High anisotropy in the electronic and thermoelectric properties of layered oxysulfides

A case study of LaOPbBiS3

Sanjay Nayak, K. K. Nagaraja

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number152137
JournalJournal of Alloys and Compounds
Volume814
DOIs
Publication statusPublished - 25-01-2020

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Electronic structure
Anisotropy
Crystal atomic structure
Lattice vibrations
Density functional theory
Crystal structure
Acoustics

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

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AB - 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.

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