Inhibition of quantum size effects from surface dangling bonds: The first principles study on different morphology SiC nanowires

Abstract

In recent years, we investigated the structure and photoelectric properties of Silicon carbide nanowires (SiCNWs) with different morphologies and sizes by using the first-principle in density functional theory, and found a phenomenon that is opposite to quantum size effect, namely, the band gap of nanowires increases with the increase of the diameter. To reveal the nature of this phenomenon, we further carry out the passivation of SiCNWs. The results show that the hydrogenated SiCNWs are direct band gap semiconductors, and the band gap decreases with the diameter increasing, which indicates the dangling bonds of the SiCNWs suppress its quantum size effect. The optical properties of SiCNWs with different diameters before and after hydrogenated are compared, we found that these surface dangling bonds lead to spectral shift which is different with quantum size effect of SiCNWs. These results have potential scientific value to deepen the understanding of the photoelectric properties of SiCNWs and to promote the development of optoelectronic devices.