PHOTO-SWITCHABLE OPTICAL PROPERTY OF TWO-DIMENSIONAL TRANSITION METAL DICHALCOGENIDES

Transition metal dichalcogenides (TMDCs) have received much attention for optoelectronic applications because of their band gap transition from indirect to direct as they decrease from multilayer to monolayer. Recent studies have experimented with the use of photochromic molecules to optically control the charge transport of two-dimensional (2D) TMDCs. In this work, a numerical study using density functional theory has been performed to test the possibility to control the optical property of 2D TMDC monolayers with various photochromic molecules. When the photochromic molecule's highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO) energy levels are within the band gap of 2D TMDC