11/3/2023 0 Comments Nguy vu feb 28 2019![]() If you want to reproduce the wholeĪrticle in a third-party commercial publication (excluding your thesis/dissertation for which If you are the author of this article, you do not need to request permission to reproduce figuresĪnd diagrams provided correct acknowledgement is given. Provided correct acknowledgement is given. If you are an author contributing to an RSC publication, you do not need to request permission Please go to the Copyright Clearance Center request page. To request permission to reproduce material from this article in a commercial publication, Provided that the correct acknowledgement is given and it is not used for commercial purposes. This article in other publications, without requesting further permission from the RSC, Hieu,Ĭreative Commons Attribution-NonCommercial 3.0 Unported Licence. ![]() Our findings provide additional information for the prospect of applying the Janus ZrSSe monolayer in nanoelectronic devices, especially in water splitting technology.Įlectronic and optical properties of Janus ZrSSe by density functional theory Also, the biaxial strain has shifted the first optical gap of the Janus ZrSSe monolayer. The Janus ZrSSe monolayer can absorb light in both visible and ultraviolet regions. The biaxial strain, ε b, has significantly changed the band of the Janus ZrSSe monolayer, and particularly, the semiconductor–metal phase transition which occurred at ε b = 7%. While strain engineering plays an important role in modulating the electronic properties and optical characteristics of the Janus ZrSSe monolayer, the influence of the external electric field on these properties is negligible. Based on the analysis of the band edge alignment, we confirm that the Janus ZrSSe monolayer possesses photocatalytic activities that can be used in water splitting applications. The band gap of the Janus ZrSSe is 1.341 eV using the Heyd–Scuseria–Ernzerhof hybrid functional, larger than the band gap of ZrSe 2 monolayer and smaller than that of ZrS 2 monolayer. Our calculations demonstrate that the Janus ZrSSe monolayer is an indirect semiconductor at equilibrium. In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations. Institute of Research and Development, Duy Tan University, Da Nang 550000, Viet NamĮ-mail: of Materials Science and Engineering, Le Quy Don Technical University, Ha Noi 100000, Viet Namĭivision of Theoretical Physics, Dong Thap University, Dong Thap, Viet NamĬomputational Laboratory for Advanced Materials and Structures, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam ![]() Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet NamĮ-mail: of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Namįaculty of Engineering, Vietnamese-German University, Binh Duong, Viet Namįuture Industries Institute, ARC Centre of Excellence in Convergent Bio-Nano Science and Technology, University of South Australia, Mawson Lakes, Campus Mawson Lakes, South Australia 5095, Australia
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