Point Defects in Hexagonal SiP Monolayer: A Systematic Investigation on the Electronic and Magnetic Properties

Author:

Ha Chu Viet1,Ponce‐Pérez R2,Guerrero‐Sanchez J.2,Hoat D. M.34ORCID

Affiliation:

1. Faculty of Physics TNU‐University of Education Thai Nguyen 250000 Vietnam

2. Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología Apartado Postal 14 Ensenada Baja California 22800 Mexico

3. Institute of Theoretical and Applied Research Duy Tan University Ha Noi 100000 Vietnam

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

Abstract

AbstractIn this work, point defects are proposed to modify the electronic and magnetic properties of SiP monolayer. Pristine monolayer is a non‐magnetic semiconductor 2D material with energy gap of 1.52(2.21) eV as predicted by PBE(HSE06) functional. Single Si vacancy (), Si+P divacancy (), and substituting one P atom by one Si atom () magnetize significantly SiP monolayer. Herein, total magnetic moments between 1.00 and 2.00 are obtained . In contrast, no magnetism is induced by single P vacancy (), substituting one Si atom by one P atom (), and exchanging pair Si‐P positions (). Moreover, significant magnetization of SiP monolayer is also achieved by doping with single Li and Cu atoms ( and ), as well as pair of Li and Cu atoms ( and ). Total magnetic moments between 0.84 and 1.42 are obtained. Interestingly, the half‐metallicity is observed in and systems. When substituting P atom, F, Cl, and Br impurities reduce significantly the SiP monolayer bandgap, preserving its non‐magnetic nature. In contrast, a total magnetic moment of 1.26 is obtained by doping with I atom. Results presented herein may introduce the defected and doped SiP systems as prospective 2D candidates for spintronic and optoelectronic applications.

Publisher

Wiley

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