Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

Wang ZG; Gao F; Li JB; Zu XT; Weber WJ

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Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

机译：通过辐射控制单壁SiC纳米管中的电子结构：第一性原理分子动力学研究

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Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

机译：使用第一性原理分子动力学模拟，可以确定SiC纳米管中的位移阈值能量和缺陷构型。仿真结果表明，形成的各种缺陷结构（空位，Stone-Wales缺陷和反位缺陷）具有11至64 eV的阈值能量。阈值能量表现出各向异性，并且随着管直径的减小而显着降低。电子结构可以被辐照形成的缺陷所改变，这表明电子辐照可能是使用缺陷工程方法来定制SiC纳米管电子性能的一种方式。

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《Nanotechnology》 |2009年第7期|共5页
作者
Wang ZG; Gao F; Li JB; Zu XT; Weber WJ;
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正文语种 eng
中图分类一般工业技术;
关键词
CHEMICAL-VAPOR-DEPOSITION; SILICON-CARBIDE NANOTUBES; FORMATION ENERGIES; CARBON NANOTUBES; BORON-NITRIDE; NANOWIRES; COMPOSITES; DEFECTS; FUSION;

机译：化学气相沉积;碳化硅纳米管;形成能;碳纳米管;硼氮化物;纳米;复合材料;缺陷;融合;

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Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

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