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摘要
This study shows density functional theory (DFT) investigations that 3d transition metals (TM) doping in silicene can greatly alter the geometric, spintronic, and optoelectronic properties of the pristine silicene (p-Si) layer. Significant Bader charge transfer from 3d TM atoms to surrounding Si atoms ensures the tight bonding between dopant and substrate; hence, all the 3d transition metal-doped silicene (3d TM-Si) systems are said geometrically strong and stable. Sc- and Ti-doped systems show the lowest formation energies of -84.72 and -84.21 eV, respectively, while Zn-Si bears the highest (-70.89 eV). 3d TMs from V to Co doping induces magnetic moment (MM) in the silicene layer which mainly comes from d-orbitals of 3d TM atoms and partly from p-orbitals of Si atoms, meanwhile Mn-Si has MM as high as 3.0 mu B. Among 3d TM-Si systems studied, Cr-Si and Mn-Si systems became half metals, Ti-Si became indirect semiconductor, whereas rest others convert into metals. Sc and V doping is found to be p-type doping as the Fermi level shifts into the valence band. Moreover, multiple and broader peaks in the absorption coefficient plot indicate the significant photoabsorption of 3d TM-Si systems. The present study of electronic, magnetic, and optical properties of 3d TM-Si systems extend a helpful proposal for further experimental work to fabricate silicene-based single-spin electron source and other nano-electronic devices.
