Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

doi:10.1088/1674-1056/22/5/057303

中国物理B ›› 2013, Vol. 22 ›› Issue (5): 57303-057303.doi: 10.1088/1674-1056/22/5/057303

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

裴洋, 武海斌

State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

收稿日期:2012-09-27 修回日期:2012-12-24 出版日期:2013-04-01 发布日期:2013-04-01

Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

Pei Yang (裴洋), Wu Hai-Bin (武海斌)

State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

Received:2012-09-27 Revised:2012-12-24 Online:2013-04-01 Published:2013-04-01
Contact: Pei Yang E-mail:ypei@semi.ac.cn

摘要/Abstract

摘要： Silicyne, a silicon allotrope, which is closely related to silicene and has the graphyne-like structure, is theoretically investigated in this work. Its optimized geometry and electronic band structure are calculated by means of the first-principles frozen-core projector-augmented wave method implemented in the Vienna ab initio simulation package (VASP). We find that the lattice parameter is 9.5 Å, the silicon chain between hexagons is composed of disilynic linkages (-Si≡Si-) rather than cumulative linkages (=Si=Si=), and the binding energy is -3.41 eV per atom. The band structure is calculated by adopting the generalized gradient approximation and hybrid functionals. The band gap produced by the HSE06 functional is 0.73 eV, which is nearly triple as much as that by the generalized gradient approximation of Perdew-Burke-Ernzerhof functional.

关键词: silicyne, optimized geometry, electronic structure, first-principles calculation

Abstract: Silicyne, a silicon allotrope, which is closely related to silicene and has the graphyne-like structure, is theoretically investigated in this work. Its optimized geometry and electronic band structure are calculated by means of the first-principles frozen-core projector-augmented wave method implemented in the Vienna ab initio simulation package (VASP). We find that the lattice parameter is 9.5 Å, the silicon chain between hexagons is composed of disilynic linkages (-Si≡Si-) rather than cumulative linkages (=Si=Si=), and the binding energy is -3.41 eV per atom. The band structure is calculated by adopting the generalized gradient approximation and hybrid functionals. The band gap produced by the HSE06 functional is 0.73 eV, which is nearly triple as much as that by the generalized gradient approximation of Perdew-Burke-Ernzerhof functional.

Key words: silicyne, optimized geometry, electronic structure, first-principles calculation

中图分类号: (Electronic structure of nanoscale materials and related systems)

73.22.-f

81.07.-b (Nanoscale materials and structures: fabrication and characterization)

裴洋, 武海斌. Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons[J]. 中国物理B, 2013, 22(5): 57303-057303.

Pei Yang (裴洋), Wu Hai-Bin (武海斌). Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons[J]. Chin. Phys. B, 2013, 22(5): 57303-057303.

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Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons

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