In<sub>0.5</sub>Ga<sub>0.5</sub>N Nanowires with Surface\nAdsorbed Nonmetallic Atoms for Photoelectric Devices: A First-Principles\nInvestigation

Based on first-principles, we calculate the effect of\nnonmetallic\natoms (H, C, N, and O) adsorbing on the surface of In<sub>0.5</sub>Ga<sub>0.5</sub>N nanowires on their photoelectric properties. We\nfirst analyze the influence of In atom arrangements and nonmetallic\natom adsorption positions in nanowires on system stability. When all\nIn atoms are in the outermost layer of nanowires, In<sub>0.5</sub>Ga<sub>0.5</sub>N nanowires are the most stable. H, C, and O atoms\nare most stable when adsorbed at the T<sub>Ga</sub> position, while\nthe N atom is more inclined to adsorb at the C position. On this basis,\nwe conduct research on the effect of nonmetallic atomic adsorption\non In<sub>0.5</sub>Ga<sub>0.5</sub>N nanowires. The results show that\nthe work function of nanowires can be reduced effectively by the four\nkinds of atomic adsorption. N atom adsorption has the most obvious\neffect on the bandgap. This is mainly due to the fact that N atom\nadsorption creates a new impurity level near the Fermi level. The\nFermi level will cross the conduction band to turn the In<sub>0.5</sub>Ga<sub>0.5</sub>N nanowire into an n-type semiconductor. The improvement\nof optical properties by nonmetallic atomic adsorption is relatively\ninsignificant. However, due to the high absorption coefficient and\nlow reflectivity over a wide wavelength range, as well as the low\ndifficulty of electron escape, nanowires that adsorb atoms have enormous\npotential for applications in solar cells and vacuum optoelectronic\ndevices that require a wide spectral response.