4.7 Article

High anisotropy in the electronic and thermoelectric properties of layered oxysulfides: A case study of LaOPbBiS3

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

Funding

  1. Ministry of Education and Science of the Russian Federation [K3-2018-040]
  2. JNCASR

Ask authors/readers for more resources

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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available