Tailoring the Electronic Band Gap of Graphyne

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• 作者：Jahyun Koo ; Bing Huang ; Hosik Lee ; Gunn Kim ; Jaewook Nam ; Yongkyung Kwon ; Hoonkyung Lee
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 6, 2014
• 年：2014
• 卷：118
• 期：5
• 页码：2463-2468
• 全文大小：412K
• ISSN：1932-7455

文摘

We report a first-principles study on tuning the electronic band gap of graphyne, consisting of two-dimensional sp鈥搒p² hybrid carbon atoms, by chemical functionalization. Halogen atoms form a sp² hybridization with sp-bonded carbon atoms. This is in sharp contrast to the adsorption of halogen atoms onto graphene: fluorine atoms on graphene form sp³ bonds, while chlorine, bromine, and iodine atoms do not form any bond to graphene. The band gaps of graphyne increase by 3 eV as the halogen concentration varies, comparable to the 3.4 and 2.7 eV engineered band gaps of graphene by hydrogenation and fluorination, respectively. We also find that the mixture adsorption of hydrogen and halogen atoms is favorable compared with the segregation of the hydrogen-attached phase and the halogen-attached one and that the band gaps are tunable by 1.5 eV as the hydrogen鈥揾alogen concentration varies. We also consider sp³ hybrid bonds by halogenation to sp-bonded carbon atoms.