带正电的半导体单壁碳纳米管中的可蜕变体积定位电子态系统

IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
S.A. Votyakov , A.V. Osadchy , E.D. Obraztsova
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引用次数: 0

摘要

在富勒烯中,体积定位电子态(SAMOs)的电子波函数最大值位于纳米材料的空腔中,这一点已在实验和理论上得到证实。理论上也预测了单壁碳纳米管(SWCNT)中 SAMO 的存在。本文利用基于密度泛函理论(DFT)的数值量子建模对半导体 SWCNT 中的这些体积态进行了理论研究。研究表明,由于正电结构的总电势可以表示为库仑电势和管壁原子电势之和,因此井出现在管的中心,其深度随着正电荷的增加而增加。在这种情况下,除了已被充分研究的表面局域态之外,圆柱体体积内的局域态也会出现。通过电转换偶极矩的分量,我们初步估算出了体积态的寿命,并与普通表面态的寿命进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
System of metastable volume-localized electronic states in positively charged semiconductor single-wall carbon nanotubes

The volume-localized electronic states (SAMOs) with a maximum of their electron wave functions located in the cavity of nanomaterials have been experimentally and theoretically demonstrated in a fullerene. The existence of SAMOs in single-wall carbon nanotubes (SWCNTs) was also predicted theoretically. In the present paper, these volume states in semiconductor SWCNTs were theoretically investigated using numerical quantum modeling based on density functional theory (DFT). It is shown that the well appears in the center of the tube, whose depth increases with increasing positive charge, since the total potential of a positively charged structure can be represented as the sum of the Coulomb potential and the potential of the atoms of the tube wall. In this context, in addition to the well-studied surface-localized states, states localized in the volume of the cylinder also occur. Using the components of the electric transition dipole moment, the lifetime of the volume states was preliminarily estimated in comparison to the lifetime of the ordinary surface states.

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来源期刊
Carbon Trends
Carbon Trends Materials Science-Materials Science (miscellaneous)
CiteScore
4.60
自引率
0.00%
发文量
88
审稿时长
77 days
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