How can we engineer electronic transitions through twisting and stacking in TMDC bilayers and heterostructures? a first-principles approach.

ABSTRACT: Layered two-dimensional (2D) materials exhibit unique properties not found in their individual forms, opening new avenues for material exploration. This study examines MX₂ transition metal dichalcogenides (TMDCs), where M is Mo or W, and X is S, Se or Te. These materials are foundational for the creation of hetero- and homo-bilayers with various stacking configurations. Recent interest has focused on twisted homogeneous bilayers, as critical twist angles can significantly alter material properties. This work highlights MX₂ TMDC bilayers with twisted angles that form Moiré patterns, essential to understanding the behaviors of these materials. We performed first-principles calculations using Density Functional Theory (DFT) with range-separated hybrid functionals on 30 c

SUBMITTER: Lin YH 

PROVIDER: S-EPMC11833679 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature