Surface modification of CuSe:a first-principles study

Compared with the two-dimensional atomic crystal materials whose bulk phase is layered originally, related research of material crystals non-layered still very scarce. The monolayer CuSe studied in this paper belongs to latter, which a new honeycomb graphene analogue. Monolayer not suitable for application electronic devices because its metallic nature. In order find excellent performance devices, paper, change from metal semiconductor realized by external atom modification. first principle density functional theory used study energy band structure after adding second periodic atoms at top, center and bridge sites. Li B atoms, including structure, states, differential charge orbital Hamiltonian population analysis. results show that addition atom, transition semiconductive can be all three positions, more inclined modified hexagonal CuSe, gap about 1.77eV, Fermi level biased towards top valence exhibits p-type property, direct bandgap semiconductor; Adding Cu also make semiconductive, 1.2eV, conduction minimum K point, maximum Γ point. It an indirect semiconductor, minimum, exhibiting characteristics n-type semiconductor. According population, bound B-Se polar covalent bond. reveals realization metal-to-semiconductor CuXSe (X=Li, B), calculation it possible use future devices.