Geometric, spintronic, and opto‐electronic properties of 3d transition metals doped silicene: An ab initio study

Abstract

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 μB. 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.

Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO2, CO, H2S, HF and NO. A DFT study

“…36 It has been concluded from above literature that Ti decorated hBN monolayer has been found good catalyst and gas storage material. 37,38 However, no study has been reported using Ti doped hBN monolayer as gas sensing material for CO 2 , CO, H 2 S, HF and NO. Therefore, a detailed study containing structural and electronic properties of gas adsorbed systems is an urgent need.…”

Characteristics and performance of layered two-dimensional materials under doping engineering

“…The 3d TM atoms, including V to Co doped silenes, induce magnetic moments in the system, in which Cr-, Co-, Mn- and Cu-doped silicene become half metals, Ti-doped silicene becomes an indirect semiconductor, whereas the rest others convert into metals. 188 Interestingly, Ni-doped silicene presents antiferromagnetic spin states when Ni atoms in the same lattice substitute two silicon atoms. 189 Chen et al and his team verified that silicene co-doped with both TM and N atoms can be used as a good electrode material with a large quantum capacity.…”

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

“…Spintronic devices can use magnetic semiconductors with high carrier mobility to tune the generation, transmission, and detection of spin currents. Graphene, silicene, and germanene have large carrier mobility, but their application in spintronic devices is greatly limited by the fact that they are nonmagnetic and have a zero band gap at the Fermi energy level [14–19]. Therefore, 2D materials derived from the fifth main group element (P, As, Sb, Bi) layered materials have received a lot of attention from researchers.…”