Heterostructures of transition metal dichalcogenides

Bin Amin, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

122 Scopus citations

Abstract

The structural, electronic, optical, and photocatalytic properties of out-of-plane and in-plane heterostructures of transition metal dichalcogenides are investigated by (hybrid) first principles calculations. The out-of-plane heterostructures are found to be indirect band gap semiconductors with type-II band alignment. Direct band gaps can be achieved by moderate tensile strain in specific cases. The excitonic peaks show blueshifts as compared to the parent monolayer systems, whereas redshifts occur when the chalcogen atoms are exchanged along the series S-Se-Te. Strong absorption from infrared to visible light as well as excellent photocatalytic properties can be achieved.
Original languageEnglish (US)
JournalPhysical Review B
Volume92
Issue number7
DOIs
StatePublished - Aug 24 2015

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