First principles calculations on magnetic and optical properties of (Cr, Mn) co-doped 4H-SiC. (18th July 2021)

• Record Type: Journal Article
• Authors: Liang, Tong; Chen, Ruixin; Xu, Shunwei
• Is Part Of: Molecular physics. Volume 119:Number 14(2021)
• Publication Date: 2021-07-18
• Subjects: First principle -- magnetic property -- electronic structure -- optical property -- 4H-SiC; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2021.1953171
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : By means of first-principles calculations, we investigate the effect of Cr, Mn impurities on the magnetic and optical properties of 4H-SiC. We find the Cr atom monodoped 4H-SiC has the more stable configuration. The Cr monodoped, Co monodoped, (Cr, Co) co-doped and (Cr, Co, VSi ) co-doped 4H-SiC system all can induce magnetism. The results indicate that (Cr, Co) co-doped 4H-SiC has the strongest ferromagnetism with Δ E of −489.7 meV. The magnetic coupling between the magnetic moments and the strong ferromagnetic coupling caused by Cr and Mn doping can be attributed to the p-d hybrid interaction. The silicon vacancy has a negative influence on the local magnetic moments of Mn atom of (Cr, Mn) co-doped 4H-SiC. When transition metals (TM = Cr, Mn atoms) are introduced into 4H-SiC, the imaginary part of the dielectric function and the adsorption spectrum are both red-shifted with the change of band gap. The results provide a new route for the potential applications of dilute magnetic semiconductors in spintronic devices by transition metal (TM = Cr, Mn atoms) doped 4H-SiC. GRAPHICAL ABSTRACT: UF0001