Thickness and defect dependent electronic, optical and thermoelectric features of [Formula: see text].

ABSTRACT: Transition metal dichalcogenides (TMDs) receive significant attention due to their outstanding electronic and optical properties. In this study, we investigate the electronic, optical, and thermoelectric properties of single and few layer [Formula: see text] in detail utilizing first-principles methods based on the density functional theory (DFT). Within the scope of both PBE and HSE06 including spin orbit coupling (SOC), the simulations predict the electronic band gap values to decrease as the number of layers increases. Moreover, spin-polarized DFT calculations combined with the semi-classical Boltzmann transport theory are applied to estimate the anisotropic thermoelectric power factor (Seebeck coefficient, S) for [Formula: see text] in both the monolayer and multilayer limit, and S is

SUBMITTER: Ozdemir I 

PROVIDER: S-EPMC9325696 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature