2020/11/02 by Muhammad Sufyan Ramzan, Ramzan, Muhammad S., Jens Kunstmann +3
Energy · Materials Science · #2D Materials and Applications #Advanced Photocatalysis Techniques #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2011.01198
openalex publication_date 2020/11/02 · openalex created_date 2022/07/25 · openalex updated_date 2026/07/28
In van der Waals heterostructures of two-dimensional transition-metal\ndichalcogenides (2D TMDCs) electron and hole states are spatially localized in\ndifferent layers forming long-lived interlayer excitons. Here, we have\ninvestigated, from first principles, the influence of additional electron or\nhole layers on the electronic properties of a MoS2/WSe2 heterobilayer (HBL),\nwhich is a direct band gap material. Additional layers modify the interlayer\nhybridization, mostly affecting the quasiparticle energy and real-space extend\nof hole states at the G and electron states at the Q valleys. For a sufficient\nnumber of additional layers, the band edges move from K to Q or G,\nrespectively. Adding electron layers to the HBL leads to more delocalized Q\nstates, while G states do not extend much beyond the HBL, even when more hole\nlayers are added. These results suggest a simple and yet powerful way to tune\nband edges and the real-space extend of the electron and hole wave function in\nTMDC heterostructures, strongly affecting the lifetime and dynamics of\ninterlayer excitons.\n