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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment
Yonghui Liu1, Maolin Bo2, Chang Qing Sun3
1Key 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. yonghui_liu3@163.com.
Abstract:
Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged β-GYNRs and all α-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 β-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 β-GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the β-graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.
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