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

Autor: Weiliang Ma, Jing Tian, Pascal Boulet, Marie-Christine Record
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Nanomaterials, Vol 11, Iss 11, p 2979 (2021)
Druh dokumentu: article
ISSN: 2079-4991
DOI: 10.3390/nano11112979
Popis: 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.
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