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VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/109
Title: Electronic, optical and photocatalytic properties of fully hydrogenated GeC monolayer
Authors: Tuan V.Vu 
Nguyen T. T.Anh 
D.M. Hoat 
Duy P.Tran 
Tong Duy Hien 
Hai L. Luong
Le M. Hieu 
Chuong V.Nguyen
Huynh V.Phuc 
Nguyen T.T. Binh 
Nguyen N. Hieu 
Keywords: Monolayer germanium carbide;Fully hydrogenation;Electronic and optical properties;Photocatalytic water splitting;First-principles calculations
Issue Date: 2020
Publisher: Elsevier
Journal/Book titles: Physica E: Low-dimensional Systems and Nanostructures 
Series/Report no.: Vol. 117;
Abstract: 
In this work, we study the electronic, optical, and photocatalytic properties of fully hydrogenated GeC monolayer under strain engineering and external electric field using first-principles investigations. Our calculations demonstrate that at the equilibrium state, fully hydrogenated GeC monolayer is a indirect-semiconductor with band gap of 3.493 eV and it possesses photocatalytic characteristics for water splitting and in particular, photocatalytic activities can be enhanced by a negative electric field under ultraviolet light. We can control the band gap of fully hydrogenated GeC monolayer by biaxial strain or external electric field and semiconductor–metal phase transition happens at certain elongation of biaxial strain. Compared to pure monolayer GeC, the fully hydrogenation causes optical absorption peaks of GeC shifting to a higher energy region. While the optical spectra of the fully hydrogenated GeC monolayer are strongly dependent on the strain, the effect of the electric field on them is negligible. Our findings can provide useful information for the applicability of fully hydrogenated GeC monolayer in nanoelectronic devices and photocatalytic water splitting.In this work, we study the electronic, optical, and photocatalytic properties of fully hydrogenated GeC monolayer under strain engineering and external electric field using first-principles investigations. Our calculations demonstrate that at the equilibrium state, fully hydrogenated GeC monolayer is a indirect-semiconductor with band gap of 3.493 eV and it possesses photocatalytic characteristics for water splitting and in particular, photocatalytic activities can be enhanced by a negative electric field under ultraviolet light. We can control the band gap of fully hydrogenated GeC monolayer by biaxial strain or external electric field and semiconductor–metal phase transition happens at certain elongation of biaxial strain. Compared to pure monolayer GeC, the fully hydrogenation causes optical absorption peaks of GeC shifting to a higher energy region. While the optical spectra of the fully hydrogenated GeC monolayer are strongly dependent on the strain, the effect of the electric field on them is negligible. Our findings can provide useful information for the applicability of fully hydrogenated GeC monolayer in nanoelectronic devices and photocatalytic water splitting.
Index & Ranking: SCI (Q2)
URI(1): http://epub.vgu.edu.vn/handle/dlibvgu/109
DOI: 10.1016/j.physe.2019.113857
Appears in Collections:ARTICLE/BOOK PUBLICATION

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