Point Defects in a Two-Dimensional ZnSnN₂ Nanosheet

A First-Principles Study on the Electronic and Magnetic Properties

authored by

Asadollah Bafekry, Mehrdad Faraji, Mohamed M. Fadlallah, Bohayra Mortazavi, A. Abdolahzadeh Ziabari, A. Bagheri Khatibani, Chuong V. Nguyen, Mitra Ghergherehchi, Daniela Gogova

Abstract

The reduction of dimensionality is a very effective way to achieve appealing properties in two-dimensional materials (2DMs). First-principles calculations can greatly facilitate the prediction of 2DM properties and find possible approaches to enhance their performance. We employed first-principles calculations to gain insight into the impact of different types of point defects (vacancies and substitutional dopants) on the electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer. We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type conducting, while the defected ZSN with a N vacancy is n-type conducting. For substitutional dopants, we found that all doped structures are thermally and energetically stable. The most stable structure is found to be B-doping at the Zn site. The highest work function value (5.0 eV) has been obtained for Be substitution at the Sn site. Li-doping (at the Zn site) and Be-doping (at the Sn site) are p-type conducting, while B-doping (at the Zn site) is n-type conducting. We found that the considered ZSN monolayer-based structures with point defects are magnetic, except those with the N vacancy defects and Be-doped structures. The ab initio molecular dynamics simulations confirm that all substitutionally doped and defected structures are thermally stable. Thus, our results highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering.

Organisation(s)

Institute of Photonics
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines

External Organisation(s)

Shahid Beheshti University
University of Antwerp (UAntwerpen)
TOBB University of Economics and Technology
Banha University
Islamic Azad University
Le Quy Don Technical University
Sungkyunkwan University
University of Oslo

Type

Article

Journal

Journal of Physical Chemistry C

Volume

125

Pages

13067-13075

No. of pages

9

ISSN

1932-7447

Publication date

17.06.2021

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials, General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films

Electronic version(s)

https://doi.org/10.1021/acs.jpcc.1c03749 (Access: Closed)