Cs and Cs-O co-adsorption on Zn-doped GaAs nanowire surfaces: A first-principles calculations

摘要: Abstract The Cs-only and Cs O co-adsorption process of Zn-doped GaAs nanowire surface with negative electron affinity are investigated utilizing the first-principles calculations based on density function theory. 1Cs, 2Cs, 3Cs 4Cs adsorption models built to simulate adsorption, while 3Cs/1O, 3Cs/2O 3Cs/3O established study process. energy, work function, Mulliken charge distribution dipole moment for each model discussed, respectively. During process, as increasing coverage, energy increases accordingly, indicating that stability is gradually weakened. After Cs-covered surface, reduction means incorporation can make structure more stable. For models, obviously decreases owing first induced by Cs. However, excessive will result in ‘Cs-kill’ phenomenon. atom incorporation, further decrease, dual-dipole caused Cs, adatoms atoms. lowest be obtained 2O model, optimized atomic ratio Cs/O 3:2. These provide an attempt explore mechanism surfaces, results expected verified experimental future.