A comprehensive ﬁrst-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and oxides in the 2H and 1T hexagonal phases was recently published by Rasmussen and Thygesen of TU Danmark. To quote from their (open access) abstract: “The quasiparticle (QP) band structures with spin−orbit coupling are calculated in the G0W0 approximation, and comparison is made with different density functional theory descriptions. … The monolayer band edge positions relative to vacuum are used to estimate the band alignment at various heterostructure interfaces. The sensitivity of the band structures to the in-plane lattice constant is analyzed and rationalized in terms of the electronic structure. Finally, the q-dependent dielectric functions and effective electron and hole masses are obtained from the QP band structure and used as input to a 2D hydrogenic model to estimate exciton binding energies. Throughout the paper we focus on trends and correlations in the electronic structure rather than detailed analysis of speciﬁc materials.”
The paper provides a good overview to electronically interesting two-dimensional materials. It contains a link to the detailed database of computational results on which the article is based, for those who might wish investigate particular materials in greater depth.
Ref: Rasmussen and Thygesen, “Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides”, J. Phys. Chem. C 2015, 119, 13169−13183; http://dx.doi.org/10.1021/acs.jpcc.5b02950