First-principles study on the electronic and optical properties of WS2 and MoS2 monolayers

A first principles study of a van der Waals heterostructure based on MS2 (M = Mo, W) and Janus CrSSe monolayers

“…Also, the optimized lattice constant (band gap) values for parent MoS 2 , WS 2 and CrSSe monolayers are 3.16 Å (2.01 eV), 3.15 Å (1.95 eV) and 3.13 Å (2.11 eV), respectively. These results are consistent with previously available theoretical and experimental literature 43–51 and confirm our theoretical approach for the study of TMDCs and Janus CrSSe monolayers.…”

2D material based heterostructures for solar light driven photocatalytic H2production

“…WS 2 is another representative of TMD materials with similar electronic and optical properties of MoS 2 . 184 The bandgap of WS 2 ranges from 1.3 to 2.1 eV depending on its morphology and the number of layers, which makes it a very promising photocatalyst. 185 The construction of heterostructures helps in overcoming the drawbacks of WS 2 based photocatalysts for photocatalytic water splitting.…”

Tuning the optical properties of monolayer WS2 for near-infrared-II photothermal therapy: a first-principles study

“…These results appear to be similar to other studies. 55 This shows that pristine WS 2 is clearly not ideal for NIR-II applications. Thus, it is necessary to engineer the optical properties of WS 2 .…”