Fundamental properties of the MgCl<sub>2</sub> monolayer from first-principles calculations-Reference-Cited by-同舟云学术

Fundamental properties of the MgCl₂ monolayer from first-principles calculations

Published:2024 Issue:2 Volume:48 Page:712-716
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Men Cairui¹,Shao Li¹^ORCID,Li Xuan¹,He Yuantao²,Huo Haibo¹,Li Yan¹,Li Mingyu¹,Su Chuanxun³^ORCID,Ye Honggang⁴^ORCID,Du Yinxiao¹

Affiliation:

1. School of Materials, Zhengzhou University of Aeronautics, Zhengzhou 450015, China

2. School of Intelligent Engineering, Zhengzhou University of Aeronautics, Zhengzhou 450015, China

3. Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, China

4. Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China

Abstract

The band gap of 2D MgCl2 can be modulated flexibly in a large range by applied strain, layer control and cutting into nanoribbons and a direct–indirect band gap transition can be obtained.

Funder

Key Scientific Research Project of Colleges and Universities in Henan Province

Henan University

Henan Provincial Science and Technology Research Project

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2024/NJ/D3NJ04851A

Reference31 articles.

1. A new layer structure of MgCl2 with hexagonal close packing of the chlorine atoms

2. A class of monolayer metal halogenides MX2: Electronic structures and band alignments

3. A first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applications

4. First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer