Heterostructures of transition metal dichalcogenides

B. Amin, N. Singh, U. Schwingenschlögl
2015 Physical Review B  
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
more » ... 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.
doi:10.1103/physrevb.92.075439 fatcat:5gfhdet3vrfkvawppgb7orc534