关键词: 光电子学；立方氧化镍；强电场；电子结构

Abstract: The electronic structure properties of the cubic structure nickel oxide at high electric field intensity of 10V?nm-1 are investigated based on plane wave density functional theory. Results show that the cubic nickel oxide exhibits conductor energy band structure at electric field intensity of 10V?nm-1, the valance bands move up to conduction bands, and state density spectrum curves obtain peak values at several energies. The localization effect increases, and the state density near Fermi level increases to more than two times as much as that of the parent system. The carrier concentration at Fermi level increase from 4e/eV to 15e/eV, which is due to the contritution of Op, Nis, Nid state to Fermi surface. Electrons in a strong electric field show an obvious transition between different quantum states, and the dielectric function calculation shows that the system has the maximum absorption with peak value of 66.89 at 0.32 eV under strong electric field. The electrical, optical and field induced optical absorption properties of NiO are obviously controlled by high electric field.

Key words: optoelectronics; cubic NiO；high electrical field; electronic structure