Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

We present 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. The quasiparticle (QP) band structures with spin-orbit coupling are calculated in the $G_0W_0$ approximation and comparison is made with different density functional theory (DFT) descriptions. Pitfalls related to the convergence of $GW$ calculations for 2D materials are discussed together with possible solutions. 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 analysed…

• DG
  Danmarks Grundforskningsfond

  Award: DNRF58
• DF
  Danmarks Frie Forskningsfond

  Award: 11-1051390