How functional groups change the electronic structure of graphdiyne: Theory and experiment

	How functional groups change the electronic structure of graphdiyne: Theory and experiment
	Ketabi, Niloofar 1; Tolhurst, Thomas M.1; Leedahl, Brett 1; Liu, Huibiao 2; Li, Yuliang 2; Moewes, Alexander 1
刊名	CARBON
	2017-10-01
卷号	123 页码:1-6
英文摘要	Graphdiyne's electrons have been verified to display near massless behavior, as was predicted by the Dirac cone-like shape of its band structure, and has thus resulted in an exceptionally promising semi-conducting material. We present a study of three graphdiyne samples with different thicknesses grown using a cross coupling reaction. Their electronic structures were examined using synchrotron soft X-ray absorption and emission spectroscopy, together with complementary full-potential, all-electron density functional theory calculations. Excellent agreement between the measured and calculated spectra was achieved, indicating strong evidence that the correct structural model was found. We show the existence of oxygen molecules and hydroxyl functional groups, as well as pyridinic nitrogen sites in each graphdiyne sample studied. Our study shows that the defect type varies with sample thickness, which in turn strongly depends on the synthesis conditions. The band gaps of three graphdiyne samples were measured to be 0.6 eV, 0.8 eV, and 0.9 eV in agreement with our calculated values. We propose that controlling the thickness of graphdiyne films may provide a novel method for tuning their band gaps. (C) 2017 Elsevier Ltd. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/41047]
专题	化学研究所_有机固体实验室
作者单位	1.Univ Saskatchewan, Dept Phys & Engn Phys, 116 Sci Pl, Saskatoon, SK S7N 5E2, Canada 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, BNLMS, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Ketabi, Niloofar,Tolhurst, Thomas M.,Leedahl, Brett,et al. How functional groups change the electronic structure of graphdiyne: Theory and experiment[J]. CARBON,2017,123:1-6.
APA	Ketabi, Niloofar,Tolhurst, Thomas M.,Leedahl, Brett,Liu, Huibiao,Li, Yuliang,&Moewes, Alexander.(2017).How functional groups change the electronic structure of graphdiyne: Theory and experiment.CARBON,123,1-6.
MLA	Ketabi, Niloofar,et al."How functional groups change the electronic structure of graphdiyne: Theory and experiment".CARBON 123(2017):1-6.