Metal to semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles study

Yeoh, Keat Hoe and Chew, Khian Hooi and Yoon, T.L. and Rusi, - and Chang, Yee Hui Robin and Ong, Duu Sheng (2020) Metal to semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles study. Journal of Applied Physics, 128 (10). p. 105301. ISSN 0021-8979, DOI

Full text not available from this repository.
Official URL:


Based on first-principles calculations, we predict that the recently synthesized two-dimensional (2D) NbSe2 can be changed from the metallic to the semiconducting phase upon the adsorption of H with an indirect bandgap of 2.99 eV. The bandgap opening of the 2D NbSe2 only occurs when the hydrogen coverage is high, and it is sensitive to mechanical strain. The hydrogenated 2D NbSe2 is dynamically stable under a tensile strain of up to 9%, whereas a compressive strain leads to instability of the system. The optical spectra obtained from the GW-Bethe-Salpeter equation calculations suggest that 2D NbSe2 is highly isotropic, and it will not affect the polarization of light along the x- or y-direction. The optical bandgap, describing the transition energy of the exciton, is sensitive to the mechanical strain with the calculated exciton binding energy of ∼0.42 eV. These intriguing properties suggest that H functionalized 2D NbSe2, grown on a substrate with a larger lattice parameter, can be used to modulate the bandgap of NbSe2. This is beneficial in developing a nanoscale field effect and optoelectronic devices. © 2020 Author(s).

Item Type: Article
Funders: Data Intensive Computing Centre (DICC), University of Malaya, Motorola Foundation Grant (No. MMUE17008), MOHE under Grant No. FRGS/1/2017/STG07/ UTAR/02/2, UM Research Grant (No. GPF041B-2018)
Uncontrolled Keywords: Bethe-Salpeter equation; Compressive strain; Exciton-binding energy; First-principles calculation; First-principles study; Hydrogen adsorption; Metal-to-semiconductor transition; Two Dimensional (2 D)
Subjects: Q Science > QC Physics
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science > Department of Physics
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 18 Feb 2021 06:49
Last Modified: 18 Feb 2021 06:49

Actions (login required)

View Item View Item