Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study-Reference-Cited by-同舟云学术

Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study

Published:2021 Issue:43 Volume:23 Page:24922-24931
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bafekry A.¹,Faraji M.²^ORCID,Fadlallah M. M.³^ORCID,Hoat D. M.⁴⁵^ORCID,Khatibani A. Bagheri⁶^ORCID,Sarsari I. Abdolhosseini⁷^ORCID,Ghergherehchi M.⁸

Affiliation:

1. Department of Radiation Application, Shahid Beheshti University, Tehran, 19839 69411, Iran

2. TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu, 06560, Ankara, Turkey

3. Department of Physics, Faculty of Science, Benha University, Benha, 13518, Egypt

4. Institute of Theoretical and Applied Research, Duy Tan University, Hanoi, 100000, Vietnam

5. Faculty of Natural Sciences, Duy Tan University, Da Nang, 550000, Vietnam

6. Nano Research Lab, Lahijan Branch, Islamic Azad University, Lahijan, Iran

7. Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111, Iran

8. Department of Electrical and Computer Engineering, Sungkyunkwan University, Suwon, 16419, Korea

Abstract

We studied the effect of the adsorption and substitutional of B atoms at different concentrations. The structural, mechanical, electronic, magnetic, and optical properties of these structures are investigated using first-principles calculations.

Funder

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03196A

Reference52 articles.

1. Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

2. Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting

3. Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study