Stability, defect and electronic properties of graphane-like carbon-halogen compounds

doi:10.1088/1674-1056/20/11/118101

中国物理B ›› 2011, Vol. 20 ›› Issue (11): 118101-118101.doi: 10.1088/1674-1056/20/11/118101

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Stability, defect and electronic properties of graphane-like carbon-halogen compounds

陆地, 杨玉荣, 肖杨, 张晓禹

College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China

收稿日期:2010-12-02 修回日期:2011-06-16 出版日期:2011-11-15 发布日期:2011-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10874089), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK2008398), and the Foundation of Jiangsu Innovation Program for Graduate Education, China (Grant No. CX08B 005Z).

Stability, defect and electronic properties of graphane-like carbon-halogen compounds

Lu Di(陆地)^†, Yang Yu-Rong(杨玉荣), Xiao Yang(肖杨), and Zhang Xiao-Yu(张晓禹)

College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China

Received:2010-12-02 Revised:2011-06-16 Online:2011-11-15 Published:2011-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10874089), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK2008398), and the Foundation of Jiangsu Innovation Program for Graduate Education, China (Grant No. CX08B 005Z).

摘要/Abstract

摘要： We perform first-principles total energy calculations to investigate the stabilities and the electronic structures of graphane-like structures of carbon-halogen compounds, where the hydrogen atoms in the graphane are substituted by halogen atoms. Three halogen elements, fluorine (F), chlorine (Cl) and bromine (Br), are considered, and the graphane-like structures are named as CF, CCl and CBr, respectively. It is found that for the single-atom adsorption, only the F adatom can be chemically adsorbed on the graphene. However, the stable graphane-like structures of CF, CCl and CBr can form due to the interaction between the halogen atoms. The carbon atoms in the stable CF, CCl and CBr compounds are in the sp³ hybridization, forming a hexagonal network similar to the graphane. The electronic band calculations show that CF and CCl are semiconductors with band gaps of 3.28 eV and 1.66 eV, respectively, while CBr is a metal. Moreover, the molecular dynamics simulation is employed to clarify the stabilities of CF and CCl. Those two compounds are stable at room temperature. A high temperature (≥1200 K) is needed to damage CF, while CCl is destroyed at 700 K. Furthermore, the effects of a vacancy on the structure and the electronic property of CF are discussed.

Abstract: We perform first-principles total energy calculations to investigate the stabilities and the electronic structures of graphane-like structures of carbon-halogen compounds, where the hydrogen atoms in the graphane are substituted by halogen atoms. Three halogen elements, fluorine (F), chlorine (Cl) and bromine (Br), are considered, and the graphane-like structures are named as CF, CCl and CBr, respectively. It is found that for the single-atom adsorption, only the F adatom can be chemically adsorbed on the graphene. However, the stable graphane-like structures of CF, CCl and CBr can form due to the interaction between the halogen atoms. The carbon atoms in the stable CF, CCl and CBr compounds are in the sp³ hybridization, forming a hexagonal network similar to the graphane. The electronic band calculations show that CF and CCl are semiconductors with band gaps of 3.28 eV and 1.66 eV, respectively, while CBr is a metal. Moreover, the molecular dynamics simulation is employed to clarify the stabilities of CF and CCl. Those two compounds are stable at room temperature. A high temperature (≥1200 K) is needed to damage CF, while CCl is destroyed at 700 K. Furthermore, the effects of a vacancy on the structure and the electronic property of CF are discussed.

Key words: graphene, graphane, electronic properties, first-principles

中图分类号: (New materials: theory, design, and fabrication)

81.05.Zx

81.05.ue (Graphene) 73.22.Pr (Electronic structure of graphene) 63.20.dk (First-principles theory)

陆地, 杨玉荣, 肖杨, 张晓禹. Stability, defect and electronic properties of graphane-like carbon-halogen compounds[J]. 中国物理B, 2011, 20(11): 118101-118101.

Lu Di(陆地), Yang Yu-Rong(杨玉荣), Xiao Yang(肖杨), and Zhang Xiao-Yu(张晓禹) . Stability, defect and electronic properties of graphane-like carbon-halogen compounds[J]. Chin. Phys. B, 2011, 20(11): 118101-118101.

参考文献 34

[1]	Geim A K and Novoselov K S 2007 Nat. Mater. 6 183
[2]	Katsnelson M I 2007 Mater. Today 10 20
[3]	Kang C Y, Tang J, Li L M, Pan H B, Yan W S, Xu P S, Wei S Q, Chen X F and Xu X G 2011 Acta. Phys. Sin. 60 626 (in Chinese)
[4]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[5]	Zhang Y, Tan J W, Stormer H I and Kim P 2005 Nature 438 201
[6]	Qiang L, Cheng Z G, Li Z J, Wang Z H and Fang Y 2010 Chin. Phys. B 19 097307
[7]	Wang G M, BelBruno J J, Kenny S D and Smith R 2004 Phys. Rev. B 69 195412
[8]	Varns R and Strange P 2008 J. Phys.: Condens. Matter 20 225005
[9]	Sevincli H, Topsakal M, Durgun E and Ciraci S 2008 Phys. Rev. B 77 195434
[10]	Kevin T C, Neaton J B and Marvin L C 2008 Phys. Rev. B 77 235430
[11]	Wu M, Liu E Z, Ge M Y and Jiang J Z 2009 Appl. Phys. Lett. 94 102505
[12]	Harman J and Hway C K 2009 Phys. Rev. B 79 245416
[13]	Boukhvalov D W 2008 Phys. Rev. B 77 035427
[14]	Elias D C, Nair R R, Mohiuddin T M G, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Giem A K and Novoselov K S 2009 Science 323 610
[15]	Sofo J O, Chaudhari A S and Barber G D 2007 Phys. Rev. B 75 153401
[16]	Watanabe N, Nakajima T and Touhara H 1988 Graphite Fluorides (Amsterdam: Elsevier)
[17]	Nakajima T and Watanabe N 1991 Graphite Fluorides and Carbon-Fluorine Compounds (Boca Raton: CRC)
[18]	Cheng S H, Zou K, Okino F, Gutierrez H R, Gupta A, Shen N, Eklund P C, Sofo J O and Zhu J 2010 Phys. Rev. B 81 205435
[19]	Charlier J C, Gonze X and Michenaud J P 1993 Phys. Rev. B 47 16162
[2]	Takagi Y and Kusakabe K 2002 Phys. Rev. B 65 121103
[21]	Fujimoto H 1997 Carbon 35 1061
[22]	Kurmaev E Z, Moewes A, Ederer D L, Ishii H, Seki K, Yanagihara M, Okino F and Touhara H 2001 Phys. Lett. A 288 340
[23]	Zhou J, Liang Q F and Dong J M 2010 Carbon 48 1405
[24]	Medeiros P V C, Mascarenhas A J S, Mota F B and Castilho C M C 2010 Nanotechnology 21 485701
[25]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[26]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[27]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[28]	Wehling T O, Katsnelson M I and Lichtenstein A I 2009 Phys. Rev. B 80 085428
[29]	Popov V N and Henrard L 2002 Phys. Rev. B 65 235415
[30]	Liew K M, Wong C H, He X Q and Meguid S A 2004 Phys. Rev. B 69 115429
[31]	Herrero C P and Ramirez R 2009 Phys. Rev. B 79 115429
[32]	Liu P and Zhang Y W 2009 Appl. Phys. Lett. 94 231912
[33]	Amara H, Latil S and Charlier J C 2007 Phys. Rev. B 76 115423
[34]	Somnath B 2010 Phys. Rev. B 81 155416

Stability, defect and electronic properties of graphane-like carbon-halogen compounds

Stability, defect and electronic properties of graphane-like carbon-halogen compounds

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