Functionalization of the electronic and magnetic properties of silicene by halogen atoms unilateral adsorption: a first-principles study. (14th August 2018)

• Record Type: Journal Article
• Authors: Mao, Yuliang; Xu, Haiqiao; Yuan, Jianmei; Zhong, Jianxin
• Is Part Of: Journal of physics. Volume 30:Number 36(2018)
• Publication Date: 2018-08-14
• Subjects: silicene -- unilateral adsorption -- first-principles -- strain; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aad6f9
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: Based on first-principles calculations, the structure, electronic and magnetic properties of unilateral halogenated silicene Si2 X1 (X = F, Cl, Br, I) are investigated. The formation energies of all the configurations of studied Si2 X1 (X = F, Cl, Br, I) are found to be lower than that in pristine silicene, which indicates the strong stability. The band structure of half-fluorinated configuration Si2 F1 presents metallic property, while other unilateral halogenated silicene Si2 X1 (X = Cl, Br, I) exhibits half-metallic properties. In unilateral halogenated silicene Si2 X1 (X = Cl, Br, I), the unpaired electrons in unsaturated silicon atom produce the localized magnetic moment. However, due to the strong electronegativity in F atom, the half-fluorinated silicene Si2 F1 is almost non-magnetic. The metallic property of Si2 F1 configuration can be tuned to half-metallic by applying biaxial tensile strain from 11.95% to 13.51%. Furthermore, applying biaxial tensile strains can tune the half-metallic property of unilateral halogenated silicene Si2 X1 (X = Cl, Br, I) to a semiconductor. This half-metallic property in unilateral halogenated silicene Si2 X1 (X = Cl, Br, I) can be recovered and can even be tuned to metallic if continually increasing the biaxial tensile strains.