Issue 13, 2018, Issue in Progress
From the journal:

RSC Advances

Structural and electronic properties of hydrogenated GaBi and InBi honeycomb monolayers with point defects

Yunzhen Zhang,a   Han Ye, ORCID logo *a   Zhongyuan Yu,*a   Han Gaoa  and  Yumin Liua  

* Corresponding authors

a State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China
E-mail: Han_ye@bupt.edu.cn, Yuzhongyuan30@hotmail.com

Abstract

First-principles calculations are carried out to systematically investigate the structural and electronic properties of point defects in hydrogenated GaBi and InBi monolayers, including vacancies, antisites and Stone–Wales (SW) defects. Our results imply that the perfect H2-Ga(In)Bi is a semiconductor with a bandgap of 0.241 eV (0.265 eV) at the Γ point. The system turns into a metal by introducing a Ga(In) vacancy, substituting a Bi with a Ga(In) atom or substituting an In with a Bi atom. Other defect configurations can tune the bandgap value in the range from 0.09 eV to 0.3 eV. In particular, the exchange of neighboring Ga(In) and Bi increases the bandgap, meanwhile the spin splitting effect is preserved. All SW defects decrease the bandgap. The lowest formation energy of defects occurs when substituting a Ga(In) with a Bi atom and the values of SW defects vary from 0.98 eV to 1.77 eV.

Graphical abstract: Structural and electronic properties of hydrogenated GaBi and InBi honeycomb monolayers with point defects

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Article information

DOI
https://doi.org/10.1039/C8RA00369F
Article type
Paper
Submitted
12 Jan 2018
Accepted
05 Feb 2018
First published
13 Feb 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 7022-7028

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Structural and electronic properties of hydrogenated GaBi and InBi honeycomb monolayers with point defects

Y. Zhang, H. Ye, Z. Yu, H. Gao and Y. Liu, RSC Adv., 2018, 8, 7022 DOI: 10.1039/C8RA00369F

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