LAUSR

Abstract Zn-doped In0.53Ga0.47As (100) β2 (2 × 4) photocathode surface is an important process for forming the performance of the negative electron affinity (NEA) photocathode. In this paper, the first-principles calculation is used based on the density functional theory (DFT) within scope of the generalized gradient approximation (GGA). The electronic and optical properties of zinc interstitial doped on five sites of In0.53Ga0.47As (100) β2 (2 × 4) photocathode surface are chosen and investigated. The band structure, density of state, dielectric function and absorption coefficient of zinc interstitial doping on In0.53Ga0.47As (100) β2 (2 × 4) photocathode surface are calculated. Results show that the zinc interstitial doping on In0.53Ga0.47As (100) β2 (2 × 4) photocathode surface makes energy band bend and some new energy bands are generated. The band gaps of zinc interstitial doping on In0.53Ga0.47As (100) β2 (2 × 4) surface are all becoming narrow. And it is beneficial for the formation of the NEA photocathode when zinc atom is interstitial doping at 1 position of In0.53Ga0.47As (100) β2 (2 × 4) photocathode surface, which researches dielectric constant and absorption coefficient. The theoretical calculations and analysis provide a guide for designing the near-infrared material.