First-Principle Investigations on the Electronic and Transport Properties of PbBi2Te2X2 (X = S/Se/Te) Monolayers

Weiliang Ma; Jing Tian; Pascal Boulet; Marie-Christine Record

doi:10.3390/nano11112979

First-Principle Investigations on the Electronic and Transport Properties of PbBi₂Te₂X₂ (X = S/Se/Te) Monolayers

Nanomaterials (Basel). 2021 Nov 5;11(11):2979. doi: 10.3390/nano11112979.

Authors

Weiliang Ma^{1

2}, Jing Tian^{1

2}, Pascal Boulet², Marie-Christine Record¹

Affiliations

¹ IM2NP, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France.
² MADIREL, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France.

Abstract

This paper reports first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi2Te4 monolayer exhibits highest Seebeck coefficient with a maximum value of 671 μV/K. Under tensile strain the highest power factor are 12.38×1011 Wm-1K-2s-1, 10.74×1011 Wm-1K-2s-1 and 6.51×1011 Wm-1K-2s-1 for PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 at 3%, 2% and 1% tensile strains, respectively. These values are 85.9%, 55.0% and 3.3% larger than those of the unstrained structures.

Keywords: 2D materials; DFT; chalcogenides; strain effects; thermoelectric properties.