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Origin of indirect optical transitions in few-layer MoS2, WS2 and WSe2
Weijie Zhao, R. M. Ribeiro, Minglin Toh +4
It has been well established that single layer MX2 (M=Mo,W and X=S,Se) are direct gap semiconductors with band edges coinciding at the K point in contrast to their indirect gap mul…
Electronic structure modification of Si-nanocrystals with F4 -TCNQ
A. Carvalho, J. Coutinho, M. Barroso +4
We use first-principles models to demonstrate how an organic oxidizing agent, F4 -TCNQ (7,7,8,8- tetracyano-2,3,5,6-tetrafluoroquinodimethane), modifies the electronic structure of…
Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenides
A. Carvalho, R. M. Ribeiro, A. H. Castro Neto
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find th…