边缘量子捕获对石墨炔纳米带带隙的调制

The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment.

作者信息

Liu Yonghui, Bo Maolin, Sun Chang Qing, Huang Yongli

机构信息

Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.

College of Mechanical and Electrical Engineering, Yangtze Normal University, Chongqing 408100, China.

出版信息

Nanomaterials (Basel). 2018 Feb 7;8(2):92. doi: 10.3390/nano8020092.

DOI:10.3390/nano8020092

PMID:29414901

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5853724/

Abstract

Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (, )-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged -GYNRs and all -GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as the widths of nanoribbons decrease; on the other hand, zigzag-edged -GYNRs appear to be zero-band-gap materials. Observation results suggest that (i) atomic undercoordination shortens and stiffens the C-C bond, which contributes to the Hamiltonian and hence widens the band-gap intrinsically; (ii) zigzag-edged -GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the -graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.

摘要

通过从头算计算并结合键序-长度-强度（BOLS）近似，我们研究了具有扶手椅型（AGYNRs）和锯齿型（ZGYNRs）边缘的（, ）-石墨炔纳米带（GYNRs）的结构和电子性质。我们的研究表明，扶手椅型边缘的 -GYNRs 和所有的 -GYNRs 都是具有合适带隙的半导体，并且它们的带隙随着纳米带宽度的减小而增大；另一方面，锯齿型边缘的 -GYNRs 似乎是零带隙材料。观察结果表明：（i）原子低配位会缩短并强化 C-C 键，这对哈密顿量有贡献，从而本质上拓宽了带隙；（ii）锯齿型边缘的 -GYNRs 由于边缘低配位原子缺乏打开 -石墨炔间隙的能量而没有带隙；（iii）原子的边缘低配位发生在电荷俘获过程中。