Ab-initio study of oxygen and carbon contamination on GaAs(100) planar and nanowire photocathode

The desorption of oxygen and carbon contamination are a key issue on improving the quantum efficiency of negative electron affinity GaAs-based photocathode during the preparation process. In this article, O-bonded and C-bonded absorption are executed in the calculation of pristine (100)-oriented GaAs photocathode of planar structure and nanowire structure. By analyzing the absorption energy, work function and dipole moments of different adsorption models, it is found that the adsorption of impurity atoms changed atomic and electronic structure of GaAs(100) pristine surface and affected the stability. The findings suggest that, oxygen impurities are more difficult to remove than carbon impurities due to more negative absorption energies especially in the surface layer. However, C-absorbed models may have bigger work function values than O-absorbed models in the most cases, which are not beneficial to the photoemission, and the phenomenon can be verified by the calculation results of surface dipole moments.