Programme

P.76 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Transition-Metal Dichalcogenides MoX2 (X=Te, Se) under Biaxial Strain

Hoang Hung Nguyen (1), Kieu Trang Nguyen Thi (2), Van An Dinh (3)

Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc, My Dinh I, Hanoi, Vietnam

In recent years, monolayer transition-metal dichalcogenides (2D TMDs) have been interested by their direct band gap, no inversion center, strong spin-orbit coupling. In this work, we performed a systematic first-principles study of the electronic structure of 2D TMDs MoX2 (X= Te, Se) in 2H hexagonal phase. The influences of Van der Waals (vdW) interaction was investigated by employing the five van der Waals functionals: revPBE, optPBE, optB86b, optB88, and vdW-DF2 with and without taking spin-orbit coupling into account. Under spin-orbit coupling effect, the spin splitting at K and G point in the first Brillouin zone appears, and the bandgap is narrower. Under biaxial strain, the change of band gap from the direct to indirect was revealed. The creation and annihilation of quasi-particles under strain were also explored.

Presenter: Nguyễn Hoàng Hưng