Nature of Excitons in Bidimensional WSe₂ by Hybrid Density Functional Theory Calculations.

ABSTRACT: 2D tungsten diselenide (2D-WSe₂) is one of the most successful bidimensional materials for optoelectronic and photonic applications, thanks to its strong photoluminescence properties and to a characteristic large exciton binding energy. Although these optical properties are widely recognized by the scientific community, there is no general understanding of the atomistic details of the excitonic species giving rise to them. In this work, we present a density functional theory investigation of excitons in 2D-WSe₂, where we compare results obtained by standard generalized gradient approximation (GGA) methods (including spin-orbit coupling) with those by hybrid density functionals. Our study provides information on the size of the self-trapped exciton, the number and type of atoms involved, th

SUBMITTER: Liu H 

PROVIDER: S-EPMC6070823 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature