Dirac cone in α-graphdiyne: a first-principles study

Niu, Xiaoning; Mao, Xingze; Yang, Dezheng; Zhang, Zhiya; Si, Mingsu; Xue, Desheng

doi:10.1186/1556-276x-8-469

Cited by 40 publications

(31 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…To this end, many other 2D materials are explored theoretically and experimentally. [11][12][13][14][15][16] A search for an intrinsic band gap is prerequisite to allow the efficient control of carriers by external field.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

Xie

Yang

et al. 2014

Journal of Applied Physics

View full text Add to dashboard Cite

Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1 eV can be realized when the ribbon's width decreases to $10 Å . The underlying physics is ascribed to the quantum confinement effect. More importantly, the parameters to describe quantum confinement are obtained by fitting the calculated band gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the band gap in BPNRs.

show abstract

Section: Introductionmentioning

confidence: 99%

A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

Xie

Yang

et al. 2014

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…[19][20][21] Apart from that, four main types of graphynes have been proposed and identified, α-Graphynes, β-graphyne, γ-graphyne and 6,6,12-graphyne, 16,22 each with different percentage of acetylenic linkages. Previous first-principle calculations [22][23][24][25] have shown that α-Graphynes, β-graphyne and 6,6,12-graphyne possess Dirac cone-like band strictures at the Fermi level. 22,26,27 Regardless of the absence of the hexagonal (p6m) symmetry, 6,6,12-graphyne exhibits high carrier mobility like graphene.…”

Section: Introductionmentioning

confidence: 98%

Electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons

2015

View full text Add to dashboard Cite

Structures, stabilities, electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons (GyNRs) with armchair and zigzag edges are investigated using the self-consistent field crystal orbital method based on density functional theory. It is found that the 1D GyNRs are more stable than the 2D 6,6,12-graphyne sheet in the view of the Gibbs free energy. The stabilities of these GyNRs decrease as their widths increase. The calculated band structures show that all these GyNRs are semiconductors and that dependence of band gaps on the ribbon width is different from different types of the GyNRs. The carrier mobility was calculated based on the deformation theory and effective mass approach. It is found that the carrier mobilities of these GyNRs can reach the order of 105 cm2 V –1s–1 at room temperature and are comparable to those of graphene NRs. Moreover, change of the mobilities with change of the ribbon width is quite different from different types of the GyNRs.

show abstract

“…6 Among all these 2D allotropes, the Dirac cone materials attract more attentions because of its extraordinary electrical properties. From 2012, a series of 2D carbon allotropes with Dirac cones were predicted using the rst principle methods, such as a-graphdiyne, 7 a-, b-, and 6,6,12-graphyne, 8 14,14,14graphyne and 14,14,18-graphyne, 9 S-, D-, and E-graphene, 10 phagraphene, 11 and a-2 graphyne. 12 However, most of these allotropes are much unstable in thermodynamics so that their possible preparations and potential applications are greatly limited in experiment.…”

Section: Introductionmentioning

confidence: 99%