The structural and electronic properties of chiral SiC nanotubes: a hybrid density functional study

G Alfieri; T Kimoto

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The structural and electronic properties of chiral SiC nanotubes: a hybrid density functional study

机译：手性SiC纳米管的结构和电子性能：混合密度泛函研究

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Hybrid density functional theory was employed in investigating the structural and electronic properties of 14 chiral and 3 armchair SiC nanotubes (SiCNTs). The role of the tube diameter, as well as that of the chiral angle u, was studied in detail by considering nanotubes-of diameters varying from 2 to 9 _ and chiral angles u varying between 7° and 30°. The study revealed that all the investigated SiCNTs are semiconductors with a broad spectrum of bandgap values ranging from 0.2 to 2.9 eV and that the structural stability of the nanotubes increases with diameter. By analyzing the behavior of the molecular orbitals, an explanation of the mechanism by which u affects the determination of such values is put forward. (Some figures in this article are in colour only in the electronic version)

机译：混合密度泛函理论用于研究14个手性和3个扶手椅状SiC纳米管（SiCNT）的结构和电子性能。通过考虑直径在2到9 _之间变化并且手性角u在7°到30°之间变化的纳米管，详细研究了管直径以及手性角u的作用。研究表明，所有研究的SiCNT都是带隙值范围在0.2到2.9 eV范围内的半导体，纳米管的结构稳定性随直径的增加而增加。通过分析分子轨道的行为，提出了u影响这种值确定的机理的解释。（本文中的某些数字仅在电子版本中为彩色）

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《Nanotechnology》 |2009年第28期|共6页
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G Alfieri; T Kimoto;
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1. The structural and electronic properties of chiral SiC nanotubes: a hybrid density functional study [J] . G Alfieri, T Kimoto Nanotechnology . 2009,第28期

机译：手性SiC纳米管的结构和电子性能：混合密度泛函研究
2. Hybrid density functional study of structural and electronic properties of functionalized Ti_(n+1)X_n (X = C, N) monolayers [J] . Yu Xie, P. R. C. Kent Physical review . 2013,第23期

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3. Density Functional Theory Study of Electronic Properties of SiC Nanotubes with Grain Boundaries [J] . Xue Shuwen, Zou Changwei Nanoscience and Nanotechnology Letters . 2015,第7期

机译：具有晶粒边界的SiC纳米管的电子性能的密度泛函理论研究
4. The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study [C] . Fenglei Cao, Wei Ren, Yue-meng Ji, ICMSI;International conference of molecular simulations and applied informatics technologies . 2010

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The structural and electronic properties of chiral SiC nanotubes: a hybrid density functional study

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