Please use this identifier to cite or link to this item:
|Title:||Point Defects in a Two-Dimensional ZnSnN2 Nanosheet: A First-Principles Study on the Electronic and Magnetic Properties||Authors:||Bafekry, Asadollah
Fadlallah, Mohamed M.
Ziabari, A. Abdolahzadeh
Khatibani, A. Bagheri
|Keywords:||[No Keywords]||Issue Date:||2021||Publisher:||Amer Chemical Soc||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.||URI:||https://doi.org/10.1021/acs.jpcc.1c03749
|Appears in Collections:||Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering|
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Show full item record
checked on Sep 23, 2022
WEB OF SCIENCETM
checked on Sep 24, 2022
checked on Dec 5, 2022
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.