Controlling magnetic-semiconductor properties of the Si- and Al-doped blue phosphorene monolayer. (26th January 2022)

• Record Type: Journal Article
• Authors: On, Vo Van; Guerrero-Sanchez, J; Hoat, D M
• Is Part Of: Journal of physics. Volume 55:Number 16(2022)
• Publication Date: 2022-01-26
• Subjects: blue phosphorene -- doping -- magnetic properties -- semiconductor properties; Physics -- Periodicals; 530
• DOI: 10.1088/1361-6463/ac49b4
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: Doping has been widely employed as an efficient method to diversify a materials properties. In this work, the structural, magnetic, and electronic properties of pristine aluminum (Al)-, and silicon (Si)-doped blue phosphorene monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic, wide gap, semiconductor with a band gap of 1.81 eV. The 1Si-doped system is a ferromagnetic semiconductor. However, the magnetism is turned off when increasing the dopant composition with small Si–Si distance. Further separating the dopants recovers, step by step, the magnetic properties and an antiferromagnetic (AFM)-ferromagnetic (FM) state transition will take place at large dopants separation. In contrast, Al doping retains the non-magnetic semiconductor behavior of blue phosphorene. However, significant energy gap reduction is achieved, where this parameter exhibits a strong dependence on the dopant concentration and doping configuration. Such control may also induce the indirect-direct gap transition. Our results introduce prospective two-dimensional (2D) materials for application in spintronic and optoelectronic nano devices, which can be realized and stabilized in experiments as suggested by the calculated formation and cohesive energies.