手性 γ-图形碳纳米管具有几乎相等的能隙。

Chiral γ-graphyne nanotubes with almost equivalent bandgaps.

机构信息

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China.

Department of Chemistry, Sungkyunkwan University, Suwon 16419, Korea.

出版信息

J Chem Phys. 2019 Feb 7;150(5):054706. doi: 10.1063/1.5065558.

DOI:10.1063/1.5065558

PMID:30736670

Abstract

Analogous to conventional carbon nanotubes, single-walled, chiral, γ-graphyne nanotubes (C-γGyNTs) are modeled based on the synthesized 2D γ-graphyne motif, and their electronic properties are investigated via density-functional tight-binding calculations for the first time. The resulting γGyNTs are predicted to be excellent semiconductors with moderate bandgaps ranging from 1.291 eV to 1.928 eV. In addition, the bandgaps of zigzag γGyNTs and armchair γGyNTs show damped oscillatory behaviour, while those of C-γGyNTs do not show any chirality- or diameter-dependent oscillatory behaviour. Interestingly, it is revealed that the (2a, m)-γGyNTs, where a is a positive integer, have nearly identical bandgap values, which provides a fresh method of bandgap manipulation for semiconductor devices that has not yet been reported.

摘要

类似于传统的碳纳米管，基于合成的二维 γ-石墨炔基元，构建了单壁手性 γ-石墨炔纳米管（C-γGyNTs），并首次通过密度泛函紧束缚计算研究了它们的电子性质。结果表明，γGyNTs 是具有中等带隙（1.291 eV 至 1.928 eV）的优异半导体。此外，锯齿型和扶手椅型 γGyNTs 的带隙呈现出阻尼的振荡行为，而 C-γGyNTs 的带隙则没有表现出任何与手性或直径相关的振荡行为。有趣的是，揭示了（2a, m）-γGyNTs（其中 a 是正整数）具有几乎相同的带隙值，这为尚未报道的半导体器件的带隙调控提供了一种新方法。