Geometry and electronic structure of the Zn-doped GaAs (1 0 0) β2(2 × 4) surface: A first-principle study

摘要: Abstract The negative electron affinity GaAs photocathode forms when the Zn-doped β2(2 × 4) surface adsorbs atoms Cs and O. In this work, undoped other four (1 0 0) models with Zn doped in different positions are built. First-principles modeling techniques used to investigate how impact on state best Zn-doping position is obtained. It found that III a better for dope than others through analysis of atom structures, energy band charge distributions, work functions energy. can not only reduce value function which interrelated photoelectrons escape but also be conducive adsorption form dipole layer makes real one.