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Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene sheets. Contrary to previous works, the systems are constructed in such a way that the unstrained lattice …