The effects of intercalated environmental gas molecules on carrier dynamics in WSe₂/WS₂heterostructures

Abstract

Effective tuning the carrier dynamics in two-dimensional (2D) materials is significant for multi-scene device applications. Using first-principles and ab-initio nonadiabatic molecular dynamics calculations, the kinetic of O2, H2O and N2...

Atomic insight into the effects of precursor clusters on monolayer WSe2

“…The calculated equilibrium lattice constant of monolayer WSe 2 is 3.316 Å, which is in good agreement with the previous theoretical results. 69–72 We then transformed the primitive cell of WSe 2 into the orthogonal unit cell and created a (5 × 3) supercell, as shown in Fig. S1 †.…”