Effect of Alkaline Earth Metals Doping on the Electronic Structure, Magnetic and Optical Properties of g-SiC Monolayer System by First Principles Calculation. Issue 1 (1st August 2022)

• Record Type: Journal Article
• Authors: Ma, Deming; Wei, Hongbin; Shen, Yang; Cui, Zhen; Li, Enling; Zhang, Lin
• Is Part Of: Journal of physics. Volume 2329:Issue 1(2022)
• Publication Date: 2022-08-01
• Subjects: G-SiC -- Alkaline earth metals -- Dopant -- First principles; Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/2329/1/012046
• Languages: English
• ISSNs: 1742-6588

Abstract

Abstract: The band structure, electronic, magnetic, and optical properties of g-SiC monolayers doped with alkaline earth metals (Be, Mg, Ca, Sr, and Ba) are calculated by means of first principles based on density functional theory. Although the intrinsic g-SiC monolayer is nonmagnetic, it shows magnetic properties after doping with alkaline earth metals. The magnetic moments are, in the order of the above-named dopants, 1.583 μ B, 1817 μ B, 2.000 μ B, 2.000 μ B, and 2.000 μ B . Charge transfer and the net spin charge occur mainly between the dopant atom and surrounding C atoms. The results show that the conductivity of g-SiC can be greatly improved by doping with alkaline earth metals, a technique that can be applied to the field of semiconductor spintronics. High absorption peaks in the ultraviolet indicate that the material has potential applications in UV optoelectronic devices.