Programme

P.93 -- Posters, VCTP-51

Date: Thursday, 6 August 2026

Time: 09:30 - 10:30

Optoelectronic properties of WSe 2 monolayer with local deformation

Nguyen Hoang Hieu, 1,2 Tuan Dung Nguyen, 3 and Minh Triet Dang 1

1 Can Tho University, 3-2 street, Can Tho City, Vietnam 2 FPT University, Can Tho Campus, 600 Nguyen Van Cu street, Can Tho City, Vietnam 3 Center for Material Innovation and Technology (CMIT), VinUniversity, Vinhomes Ocean Park, Gia-Lam, Hanoi 10000, Vietnam

We investigate the optoelectronic properties of monolayer WSe 2 under local out-of-plane deformation using first-principles calculations. Local deformation is introduced by lifting a selected W atom by 0.2-2.0 Å, with a W vacancy considered as the limiting case. Density functional theory calculations, including spin-orbit coupling, show that pristine WSe 2 is the most stable structure with a direct band gap of 1.283 eV. Increasing deformation progressively reduces structural stability and narrows the band gap from 1.264 to 0.094 eV, while the W-vacancy structure exhibits a slightly larger gap of 0.112 eV. The electronic structure also shows band flattening, valley reordering, and the emergence of localized near- gap states. These findings demonstrate that local out-of-plane deformation provides an effective approach for tuning the electronic structure of monolayer WSe 2 , offering opportunities to control carrier localization in two-dimensional optoelectronic materials.

Presenter: Nguyen Hoang Hieu