Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides
M Javaid, Salvy P Russo, K Kalantar-Zadeh, Andrew D Greentree, Daniel W Drumm
ELECTRONIC STRUCTURE | IOP PUBLISHING LTD | Published : 2019
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and trilayer structures' valence-band maxima, conduction-band minima, and band gap responses to transverse electric fields. We also report the critical fields where semiconductor-to-metal phase transitions occur. Our results show that band gap engineering by applying electric fields can be an effective strategy to modulate the electronic properties of transition-metal dichalcogenides for next-generation device applications.
Related Projects (1)
Awarded by Australian Research Council
The authors acknowledge financial support from the Australian Research Council (Project Nos. DP130104381, CE140100003, FT160100357, LE160100051, and CE170100026). This work was supported by computational resources provided by the Australian Government through the National Computational Infrastructure (NCI) under the National Computational Merit Allocation Scheme.