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First-Principle Investigations on the Electronic and Transport Properties of PbBi(2)Te(2)X(2) (X = S/Se/Te) Monolayers
This paper reports first-principles calculations on PbBi [Formula: see text] Te [Formula: see text] S [Formula: see text] , PbBi [Formula: see text] Te [Formula: see text] Se [Formula: see text] and PbBi [Formula: see text] Te [Formula: see text] monolayers. The strain effects on their electronic an...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8624905/ https://www.ncbi.nlm.nih.gov/pubmed/34835743 http://dx.doi.org/10.3390/nano11112979 |
Sumario: | This paper reports first-principles calculations on PbBi [Formula: see text] Te [Formula: see text] S [Formula: see text] , PbBi [Formula: see text] Te [Formula: see text] Se [Formula: see text] and PbBi [Formula: see text] Te [Formula: see text] monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi [Formula: see text] Te [Formula: see text] monolayer exhibits highest Seebeck coefficient with a maximum value of 671 [Formula: see text] V/K. Under tensile strain the highest power factor are [Formula: see text] Wm [Formula: see text] K [Formula: see text] s [Formula: see text] , [Formula: see text] Wm [Formula: see text] K [Formula: see text] s [Formula: see text] and [Formula: see text] Wm [Formula: see text] K [Formula: see text] s [Formula: see text] for PbBi [Formula: see text] Te [Formula: see text] S [Formula: see text] , PbBi [Formula: see text] Te [Formula: see text] Se [Formula: see text] and PbBi [Formula: see text] Te [Formula: see text] 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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