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

Nanomaterials

卷:11

Weiliang Ma¹  Jing Tian¹  Marie-Christine Record¹  Pascal Boulet² 

[1] IM2NP, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France;

[2] MADIREL, CNRS, Faculty of Sciences, Aix-Marseille University, 13013 Marseille, France;

关键词: 2D materials;    chalcogenides;    thermoelectric properties;    strain effects;    DFT;   

DOI  :  10.3390/nano11112979

来源: DOAJ

【 摘 要 】

This paper reports first-principles calculations on PbBi${}_2$Te${}_2$S${}_2$, PbBi${}_2$Te${}_2$Se${}_2$ and PbBi${}_2$Te${}_4$ monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi${}_2$Te${}_4$ monolayer exhibits highest Seebeck coefficient with a maximum value of 671 $\mathsf{\mu }$V/K. Under tensile strain the highest power factor are $12.38\times {10}^{11}$ Wm${}^{-1}$K${}^{-2}$s${}^{-1}$, $10.74\times {10}^{11}$ Wm${}^{-1}$K${}^{-2}$s${}^{-1}$ and $6.51\times {10}^{11}$ Wm${}^{-1}$K${}^{-2}$s${}^{-1}$ for PbBi${}_2$Te${}_2$S${}_2$, PbBi${}_2$Te${}_2$Se${}_2$ and PbBi${}_2$Te${}_4$ 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.

【 授权许可】

Unknown