Atomic packing characteristics and electronic structures of Si nanowires from density functional tight binding calculations

Wu Lijun; Xu Xiumin; Zhang Lin; Qi Yang

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Atomic packing characteristics and electronic structures of Si nanowires from density functional tight binding calculations

机译：硅纳米线的原子堆积特征和电子结构的密度泛函紧密结合计算

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The atomic packing and electrical properties of silicon nanowires are of great significance when advancing novel optoelectrical and thermoelectric materials. Atom packing and electrical structures in silicon nanowires of the same thickness but different widths were studied by density functional tight binding (DFTB) calculations. The variations of average energy per atom, pair distribution function, bond length, bond angle, Mulliken gross population, and electronic structure were investigated. The periodic atomic rearrangements occur in the surface of these nanowires, and there are different patterns seen when decreasing the width. In rearranged surfaces, the atoms present regular arrangement in dimers along the <110> direction, whereas in the other surfaces, interval dimers and trimers appear. The surface structures affect the charge distribution and electronic structures in these nanowires with different packing patterns.

机译：当发展新型光电和热电材料时，硅纳米线的原子堆积和电学性质具有重要意义。通过密度泛函紧密结合（DFTB）计算研究了相同厚度但不同宽度的硅纳米线中的原子堆积和电结构。研究了每个原子的平均能量，对分布函数，键长，键角，Mulliken总种群和电子结构的变化。这些纳米线的表面会发生周期性的原子重排，减小宽度时会看到不同的图案。在重排的表面中，原子沿<110>方向呈二聚体规则排列，而在其他表面中，出现间隔二聚体和三聚体。表面结构影响这些具有不同堆积图案的纳米线中的电荷分布和电子结构。

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来源
《Superlattices and microstructures》 |2019年第11期|106261.1-106261.14|共14页
作者
Wu Lijun; Xu Xiumin; Zhang Lin; Qi Yang;
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作者单位

Northeastern Univ Minist Educ Key Lab Anisotropy & Texture Mat Shenyang 110819 Liaoning Peoples R China|Shenyang Ligong Univ Sch Sci Shenyang 110159 Liaoning Peoples R China;

Northeastern Univ Minist Educ Key Lab Anisotropy & Texture Mat Shenyang 110819 Liaoning Peoples R China;

Northeastern Univ Minist Educ Key Lab Anisotropy & Texture Mat Shenyang 110819 Liaoning Peoples R China|Northeastern Univ Sch Mat Sci & Engn Shenyang 110819 Liaoning Peoples R China;

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原文格式 PDF
正文语种 eng
中图分类
关键词
Si nanowire; DFTB; Electronic property; Computer simulation;

机译：硅纳米线;DFTB;电子财产;计算机模拟;

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Atomic packing characteristics and electronic structures of Si nanowires from density functional tight binding calculations

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