Combined DFT/GNN analysis of compositional disorder and defects in MeX 2 (Me = Mo, W; X = S, Se) monolayers
Abstract Chemical disorder and point defects critically influence the properties of two-dimensional (2D) materials, but their theoretical description is limited by the vast configurational space of possible atomic arrangements, which is intractable for conventional first-principles methods such as density functional th...
Roman A. Eremin, Aliaksei V. Krautsou, Innokentiy S. Humonen et al.
· 2D Materials · 0 citations