清洁能源化学与材料实验室知识库

The growth orientation dependence of N incorporation on traditional (100) and high-index GaAs (311)A/B planes has been investigated by the first principle calculation and experimental measurement. Due to the electronegativity and atomic radius differences between As and N atoms, the GaN bond is much shorter than the corresponding GaAs bond as N occupies As atom site. The optimization to energetically preferred construction leads to the inward moving of N atom, while the displacement extent of three surface models exhibits considerable differences. More importantly, the theoretical result reveals a lower formation energy of N doping for N@(311)B GaAs surface and a larger one for N@(311)A GaAs surface as compared with the traditional (100) GaAs plane. The first principle investigations thus suggest the enhanced N incorporation in (311)B GaAsN, which is in good accordance with the secondary ion mass spectrometry (SIMS) measurement results of GaAsN layers by chemical beam epitaxy (CBE).