First Principles Study Of Electronic Structure Characteristics Of InSb And GaSb Nanowires

International semiconductor technology roadmap in semiconductor nanowires clearly points out that the development of controlled growth and high performance is contemporary the semiconductor industry and its application in nanometer CMOS device and CMOS era after a challenging task of science, and therefore under this task a lot about the content of the nanowires is worth our study. Based on compound semiconductor nanowires ?- family material was mainly in the development of the ?high performance nano device. And indium antimonide?InSb? and gallium antimonide?GaSb? material is ?- ?family of two very important material in compound semiconductor materials, respectively is n- and p- the highest mobility of semiconductor materials, so these two kind of material has very distinct characteristics, the preparation of high-performance nanowires devices with great potential. Therefore, this article by the InSb and GaSb nanowires material as the research object, using first principles calculation method to study the 3d transition metal ions doped wurtzite structure?WZ? the magnetic properties of InSb nanowires,and study different crystal structures, quantum size effect and uniaxial stress of GaSb nanowires band structure, the influence of the results obtained are as follows:First of all, Using first-principles calculations, the effect on magnetism of passivation, acceptors occupying on different sites, 3d2₃d10 impurities doping and interactions in [0001] wurtzite InSb nanowire have been investigated. The results show that the InSb nanowire is self-passivated and the dangling bonds of which have not induce any gap-states and spin-polarization. Thus pseudo-hydrongen saturation has little effect on removing gap-states, causing spin-polarization, and stabilizing the spin ground state. The magnetic moments induced by early 3d?Ti, V, Cr and Mn? impurities are corresponding to the numbers of free 3d electrons. While the late 3d?Ni, Cu and Zn? impurities can not give rise to any spin-polarization. Although both are acceptor doping, InSb:Mn and InSb:Ge reveal pronounced differences on spin-polarization. The former has almost the largest magnetic moment and spin-splitting among the 3d impurities doped InSb nanowires, whereas the later has no spin-polarization. These phenomenon are explained well by employing the level repulsion descriptions.Secondly, using first-principles calculations based on density functional theory and projector augmented wave method, we investigated the electronic structures of GaSb nanowires. The results show that the band structures of [111] zinc-blende?ZB? and [0001] wurtzite?WZ? GaSb nanowires display an indirect band structures feature. The band structures underwent a noticeable indirect-to-direct band gap transition when the nanowires under the uniaxial strain. A indirect-to-direct band gap transition in the band structures of [111] ZB GaSb nanowires can be realized by applying a uniaxial tensile strain, and that transition in the band structures of [0001] WZ GaSb nanowires can be taken place by applying both uniaxial tensile and uniaxial compression. In addition, the band gaps and carriers effective masses of GaSb nanowires were calculated, and were found a non-linear variation with the diameters. It were also found that the hole effective mass is smaller than the electron effective mass for GaSb nanowires under the same directions and sizes, indicating that the hole transportation is prominent than the electron transportation.