The enhancement of infrared characterization of passivated InAs nanowires

Indium arsenide (InAs) nanowires (NWs) show significant advantages in optoelectronic devices due to their excellent electronic and optical properties. While the surface states affect such outstanding properties, and the performance of optoelectronic devices can be further optimized by modulating the surface state. Herein, the adsorption and substitution properties and the optoelectronics response of passivated InAs NWs are studied using first-principles calculations combined with nonequilibrium Green's function (NEGF). The results show that O atom adsorption can reduce the band gap and improve infrared absorption of InAs NWs. Meanwhile, for the O atom substitution model, the impurity energy level appears near the Fermi level of InAs NWs, and for a higher concentration O atoms substitution, the semiconduction properties of the InAs NWs are destroyed. We also choose the Au, Cs, Bi, Sn, and Y atoms as decoration atoms to passivate InAs NWs, and compared with the intrinsic InAs NW surface model, the energy bands gap of the metal-atoms adsorption models all show a decreasing trend in addition to Au-atom adsorption, and the absorption coefficients of InAs NWs adsorbed by several atoms such as Cs, Sn, Bi, and Y in the infrared region have redshifts in different degrees. The absorption coefficients of InAs NWs adsorbed by several metal atoms, Sn, Bi, and Y, are higher in the infrared region compared to that of InAs NW adsorbed by O atom. After the screening of materials, we select InAs NWs adsorbed with Cs, Bi, Sn, and Y atoms with good infrared absorption characteristics for the performance study of optoelectronic devices and it is shown that the InAs NW devices with adsorbed Bi and Sn atoms have the optimal performance with low dark current and high photocurrent.