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中国物理学会期刊

量子局域效应和应力对GaSb纳米线电子结构影响的第一性原理研究

CSTR: 32037.14.aps.64.227303

First-principles study of effects of quantum confinement and strain on the electronic properties of GaSb nanowires

CSTR: 32037.14.aps.64.227303
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  • 采用基于密度泛函理论的第一性原理计算方法, 研究了不同晶体结构和尺寸的GaSb纳米线能带结构特性和载流子的有效质量, 以及单轴应力对GaSb纳米线能带结构的调控. 研究结果表明: 闪锌矿结构111方向和纤锌矿结构0001方向的小尺寸GaSb纳米线均出现间接带隙的能带结构, 并可通过单轴应力来实现纳米线能带结构由间接带隙到直接带隙的转变, 其中, 闪锌矿结构111方向GaSb纳米线仅在受到单轴拉伸应力时才发生能带由间接带隙到直接带隙的转变, 而纤锌矿结构0001方向GaSb纳米线无论受单轴拉伸还是压缩应力的作用均可实现能带由间接带隙到直接带隙的转变; 111和0001方向GaSb纳米线的带隙和载流子有效质量与纳米线直径呈非线性关系, 并随纳米线直径的减小而增大; 同一方向和尺寸的GaSb纳米线, 其空穴有效质量要小于电子有效质量, 这表明小尺寸GaSb纳米线有利于空穴载流子输运.

     

    Using first-principles calculations based on density functional theory and projector augmented wave method, we investigate the electronic structures of one-dimensional wurtzite (WZ) and zinc-blende (ZB) GaSb nanowires with different diameters along the 0001 and 111 directions, respectively. The results show that the band gap of the GaSb nanowire increases as the size of the nanowire decreases due to the quantum confinement, and the band structures of the GaSb nanowires display an indirect band structures feature when the diameter of the nanowire is smaller than 3.0 nm, whereas bulk GaSb has a direct gap. Owing to the different responses of the valence band maximum/conduction band minimum energies to strain, the band structures of GaSb nanowires experiences a noticeable indirect-to-direct transition when the nanowires are under the uniaxial strain. For example, an indirect-to-direct band gap transition in the band structure of 111 ZB GaSb nanowires can be realized by applying a uniaxial tensile strain, and this transition in the band structure of 0001 WZ GaSb nanowires can take place by applying both uniaxial tensile and compression strain when the diameter of the nanowire is about 2.0 nm. In addition, it is found that carrier effective mass is dependent on the diameter of the GaSb nanowire, therefore both the electron and hole effective mass values decrease as diameter increases. It is also found that the hole effective mass is smaller than the electron effective mass for GaSb nanowires with the same directions and sizes, indicating that the hole transportation is more prominent than the electron transportation.

     

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