The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory

Autor:	Gustavo E. Scuseria, Melissa J. Lucero, Jason K. Ellis
Rok vydání:	2011
Předmět:	Materials science Physics and Astronomy (miscellaneous) Condensed matter physics business.industry Band gap Hybrid functional Semiconductor Chemical physics Monolayer Density of states Density functional theory Direct and indirect band gaps business Electronic band structure
Zdroj:	Applied Physics Letters. 99:261908
ISSN:	1077-3118 0003-6951
Popis:	Molybdenite (MoS2) undergoes a transition from an indirect to direct gap semiconductor exhibiting strong photoluminescence when confined in a 2D monolayer. We investigate the effect of interlayer interactions on the band structure and density of states using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof. We show that for the bulk and monolayer systems, our short-range screened hybrid functional produces band gaps in good agreement with experiment. Our functional includes only interlayer interactions of non-van der Waals origin, predicts properties consistent with recent experiments, and provides predictions for few-layered systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::633fdbc7fee58618bacb962844433f36 https://doi.org/10.1063/1.3672219 Zobrazit plný text záznamu