TY - JOUR
T1 - High anisotropy in the electronic and thermoelectric properties of layered oxysulfides
T2 - A case study of LaOPbBiS3
AU - Nayak, Sanjay
AU - Nagaraja, K. K.
PY - 2020/1/25
Y1 - 2020/1/25
N2 - 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.
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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U2 - 10.1016/j.jallcom.2019.152137
DO - 10.1016/j.jallcom.2019.152137
M3 - Article
AN - SCOPUS:85072572672
SN - 0925-8388
VL - 814
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
M1 - 152137
ER -