Programme

P.74 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Isotropic Strain Effect on 2D Charge Density Wave Materials NbX2 (X = S, Se)

Luong Thi Theu (1), Tran Thi Nhan (2), Tran Quang Huy (1), Van An Dinh (3)

(1) Faculty of Physics, Hanoi Pedagogical University 2, Hanoi, Vietnam; (2) Hanoi University of Industry, 298 Cau Dien, Hanoi, Vietnam; (3) Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc, My Dinh I, Hanoi, Vietnam

Based on density functional theory, we investigate the influence of strain on the electronic structure of charge density wave (CDW) materials NbX2 (X = S, Se) with taking the van der Waals interaction and spin-orbit coupling (SOC) into account. By using the optB88-vdW functional, we found that spin splitting induced by SOC effect is significantly large in the band that crosses the Fermi level, especially at the high symmetrical points in the Brillouin zone (BZ). Furthermore, the mobility of electrons and correspondingly the conductivity of the materials might be enhanced as an overlap between the bottom and the top of the two conducting bands occurs under the biaxial strain. Our results suggest an application of NbX2 as channel materials or high-sensitive materials for gas sensors.

Presenter: Lương Thị Thêu

Presentation file: