The InGaN nanowires (NWs) have attracted intense attention for their huge potential in applications such as light emitting diodes, laser diodes and solar cells. Although lots of work are focused on improving their optical performance, little is known about the influence of the In distribution and the surface states on the microscopic light emission mechanism. In order to give an atomic level understanding, we investigate the electronic structures of the wurtziteGa-rich InGaN NWs with different In distributions using first-principles calculations. We find that the In-atoms are apt to distribute on the surface of the NWs and the short surface In-N chains can be easily formed. For the unsaturated NWs, several new bands are induced by the surface states, which can be modified by the surface In microstructures. The randomly formed surface In-N chains can highly localize the electrons/holes at the band edges and dominate the interband optical transition. For the saturated NWs, the band edges are determined by the inner atoms. Our work is useful to improve the performance of the InGaN NW-based optoelectronic devices.
Positive and Negative Donor Impurity in an InAs/AlAs Quantum Wire