Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties

• Published in: Advanced theory and simulations Vol. 6; no. 11
• Main Authors: Huy, Huynh Anh, Nguyen‐Tat, Bao‐Thien, Nguyen, Duy Khanh, Guerrero‐Sanchez, J., Hoat, D. M.
• Format: Journal Article
• Language: English
• Published: 01.11.2023
• Subjects: electronic properties; first‐principles; magnetic properties; PAs monolayer; point defects
• ISSN: 2513-0390; 2513-0390
• DOI: 10.1002/adts.202300416

In this work, the effects of point defects on the electronic and magnetic properties of PAs monolayer are investigated. PAs monolayer is stable in a buckled hexagonal structure, exhibiting indirect gap semiconductor character and is metallized under the presence of vacancies due to the dangling bonds around defect sites. Meanwhile, the non‐magnetic semiconductor character is preserved upon creating antisite defects with a negligible variation of the band gap. Significant magnetism as well as feature‐rich electronic properties are induced by p‐ and n‐type defects. Specifically, doping with Si and Ge atoms leads to the emergence of the magnetic semiconductor nature. In these cases, the total magnetic moment of 1 μB${\mu}_{\text{B}}$ is obtained, where dopant atoms are mainly responsible for the magnetization. Besides, doping with Br induce the half‐metallic nature with a total magnetic moment of 2 μB${\mu}_{\text{B}}$, where magnetic properties are produced by the dopant and its neighbor due to the strong p--p$p\text{--}p$ hybridization. In contrast, weak hybridization is the main reason for the absence of magnetism in the Cl‐doped PAs monolayer. Results presented herein introduce the creation of point defects in buckled semiconductor PAs monolayer as efficient functionalization approaches for optoelectronic and spintronic applications. The effects of point defects on the electronic and magnetic properties of low‐buckled honeycomb PAs monolayer are investigated using first‐principles calculations. Vacancies, antisites, p‐ and n‐type defects are considered. Results indicate feature‐rich electromagnetic properties of the defective systems, suggesting the creation of point defects as promising approach to functionalize PAs monolayer for optoelectronic and spintronic applications.