The roles of π electrons in the electronic structures and optical properties of graphyne

被引：12
|
作者：
He XiuJie
Tan Jie
Bu HongXia
Zhang HongYu
Zhao MingWen [1 ]
机构：
[1] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
来源：
CHINESE SCIENCE BULLETIN | 2012年 / 57卷 / 23期
基金：
中国国家自然科学基金;
关键词：
graphyne; electronic structure; tight-binding model; first-principles calculation; AUGMENTED-WAVE METHOD; GRAPHENE; CARBON; GRAPHANE; ENERGY;
D O I：
10.1007/s11434-012-5300-2
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The electronic structures and optical properties of graphyne consisting of sp- and sp(2)-hybridized carbon atoms are studied using first-principles calculations. A tight-binding model of the 2p(z) orbitals are proposed to describe the electronic bands near the Fermi level. The results show that the natural band gap of graphyne originates from the inhomogeneous pi bindings between differently-hybridized carbon atoms. The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne.
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页码：3080 / 3085
页数：6
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