First principle investigation of the influence of sulfur vacancies on thermoelectric properties of single layered MoS

• Published in: Physical chemistry chemical physics : PCCP Vol. 22; no. 26; pp. 1548 - 1557
• Main Authors: Adessi, Ch, Pecorario, S, Thébaud, S, Bouzerar, G
• Format: Journal Article
• Language: English
• Published: 08.07.2020

Thermoelectric properties of single layered transition metal dichalchogenide MoS 2 are investigated on the basis of ab initio calculations combined with Landauer formalism. The focus is made on sulfur vacancy defects that are experimentally observed to be largely present in materials especially in e...