Density functional study on hydrogenation and non-hydrogenation graphene nanoribbon

Yuan Jian-Mei; Mao Yu-Liang

doi:10.7498/aps.60.103103

Abstract

Based on density functional theory and first-principles method, we investigate the structure and the electronic property of graphene nanoribbion with width N=8 and with or without hydrogen saturation on their edge. Our results show that the carbon atoms on the edge of armchair graphene nanoribbon without the hydrogen saturation are bonded together by triple bonding, which is stronger and more sensitive than that in the case of hydrogen saturation. This type of graphene nanoribbon can serve as a kind of basic material for nano-sensor. Our band structure calculations indicate that both armchair and zigzag nanoribbions are of semiconductor possessing an energy gap. Furthermore, the energy gap of nanoribbon without hydrogen saturation is larger than that with hydrogen saturation, which implies that hydrogen saturation has distinct decoration to the property of the nanoribbon. By the calculation of the paramagnetism, ferromagnetism and anti-ferromagnetism states of the zigzag graphene nanoribbon, we find that anti-ferromagnetism state is the most stable among them, and its magnetism on the edge is strongest, which is suitable for the application in spinelectronics.

Keywords:

Authors and contacts

Yuan Jian-Mei¹,
Mao Yu-Liang²

1.
Faculty of Mathematics and Computational Science, Xiangtan University, Xiangtan 411105, China;
2.
Faculty of Material, Photoelectronic and Physics, Xiangtan University, Xiangtan 411105, China

References

[1]	Yuan J M, Huang Y Q 2009 Journal of Molecular Structure: THEOCHEM 915 63
[2]
[3]	Yuan J M, Huang Y Q 2010 Journal of Molecular Structure: THEOCHEM 942 88
[4]	Mao Y L, Stocks G M, Zhong J X 2010 New J. Phys. 12 033046
[5]
[6]
[7]	Mao Y L, Zhong J X 2009 New J. Phys. 11 093002
[8]
[9]	Mao Y L, Zhong J X 2008 Nanotechnology 19 205708
[10]	Mao Y L, Yuan J M, Zhong J X 2008 J. Phys.: Condens. Matter 20 115209
[11]
[12]
[13]	Zhang W, Yang R, Zhao Y, Duan S Q, Zhang P, Ulloa S E 2010 Phys. Rev. B 81 214202
[14]
[15]	Jin Z F, Tong G P, Jiang Y J 2009 Acta Phys. Sin. 58 8537 (in Chinese) [金子飞、童国平、蒋永进 2009 58 8537]
[16]	Pan H Z, Xu M, Chen L, Sun Y Y, Wang Y L 2010 Acta Phys. Sin. 59 6443 (in Chinese) [潘洪哲、徐明、陈丽、孙媛媛、王永龙 2010 59 6443]
[17]
[18]
[19]	Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 7156 (in Chinese) [胡海鑫、张振华、刘新海、邱明、丁开和 2009 58 7156]
[20]
[21]	Cao R G,Wang Y, Lin Z Z, Ming C, Zhuang J, Ning X J 2010 Acta Phys. Sin. 59 6438 (in Chinese) [曹荣根、王音、林正喆、明辰、庄军、宁西京 2010 59 6438]
[22]
[23]	Chen L N, Ma S S, Ouyang F P,Wu X Z, Xiao J, Xu H 2010 Chin. Phys. B 19 097301
[24]
[25]	Ouyang F P, Xu H, Wei C 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、徐慧、魏辰 2008 57 1073]
[26]	Tan C L, Tan Z B, Ma L, Chen J, Yang F, Qu F M, Liu G T, Yang H F, Yang C L, L Li 2009 Acta Phys. Sin. 58 5726 (in Chinese) [谭长玲、谭振兵、马丽、陈军、杨帆、屈凡明、刘广同、杨海方、杨昌黎、吕力 2009 58 5726]
[27]
[28]
[29]	Sun J T, Du S X, Xiao W D, Hu H, Zhang Y Y, Li G, Gao H J 2009 Chin. Phys. B 18 3008
[30]	Katsunori W, Mitsutaka F, Hiroshi A, Manfred S 1999 Phys. Rev. B 59 8271
[31]
[32]	Huang B, Liu F, Wu J, Gu B L, Duan W H 2008 Phys. Rev. B 77 153411
[33]
[34]
[35]	Yan Q M, Huang B, Yu J, Zheng F W, Zang J, Wu J, Gu B L, Liu F, Duan W H 2007 Nano. Lett. 7 1469
[36]
[37]	Areshkin D 2007 Nano. Lett. 7 3253
[38]
[39]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347
[40]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[41]
[42]	Wang Y, Cao C, Cheng H P 2010 Phys. Rev. B 82 205429
[43]
[44]
[45]	Rigo V A, Martins T B, da Silva A J R, Fazzio A, Miwa R H 2009 Phys. Rev. B 79 075435
[46]	Vanin M, Gath J, Thygesen K S, Jacobsen K W 2010 Phys. Rev. B 82 195411
[47]
[48]
[49]	Wu W Z, Zhang Z H, Lu P, Guo W L 2010 Phys. Rev. B 82 085425
[50]	Zheng X H, Wang R N, Song L L, Dai Z X, Wang X L, Zeng Z 2009 Appl. Phy. Lett. 95 123109
[51]
[52]
[53]	Evans W J, Hu L, Keblinski P 2010 Appl. Phy. Lett. 96 203112
[54]
[55]	Kresse G J D 1999 Phys. Rev. B 59 1758
[56]	Perdew J 1996 Phys. Rev. Lett. 77 3865
[57]
[58]	Lang N, Avouris P O 1998 Phys. Rev. Lett. 81 3515
[59]
[60]
[61]	Pitzer K 1959 Adv. Chem. Phys. 2 59
[62]
[63]	Gorjizadeh N, Farajian A A, Esfarjani K, Kawazoe Y 2008 Phys. Rev. B 78 155427
[64]
[65]	Kawai T, Miyamoto Y,Sugino O, Koga Y 2000 Phys. Rev. B 62 16349
[66]	Lee G, Cho K 2009 Phys. Rev. B 79 165440
[67]

Cited By

[1]	Yuan J M, Huang Y Q 2009 Journal of Molecular Structure: THEOCHEM 915 63
[2]
[3]	Yuan J M, Huang Y Q 2010 Journal of Molecular Structure: THEOCHEM 942 88
[4]	Mao Y L, Stocks G M, Zhong J X 2010 New J. Phys. 12 033046
[5]
[6]
[7]	Mao Y L, Zhong J X 2009 New J. Phys. 11 093002
[8]
[9]	Mao Y L, Zhong J X 2008 Nanotechnology 19 205708
[10]	Mao Y L, Yuan J M, Zhong J X 2008 J. Phys.: Condens. Matter 20 115209
[11]
[12]
[13]	Zhang W, Yang R, Zhao Y, Duan S Q, Zhang P, Ulloa S E 2010 Phys. Rev. B 81 214202
[14]
[15]	Jin Z F, Tong G P, Jiang Y J 2009 Acta Phys. Sin. 58 8537 (in Chinese) [金子飞、童国平、蒋永进 2009 58 8537]
[16]	Pan H Z, Xu M, Chen L, Sun Y Y, Wang Y L 2010 Acta Phys. Sin. 59 6443 (in Chinese) [潘洪哲、徐明、陈丽、孙媛媛、王永龙 2010 59 6443]
[17]
[18]
[19]	Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 7156 (in Chinese) [胡海鑫、张振华、刘新海、邱明、丁开和 2009 58 7156]
[20]
[21]	Cao R G,Wang Y, Lin Z Z, Ming C, Zhuang J, Ning X J 2010 Acta Phys. Sin. 59 6438 (in Chinese) [曹荣根、王音、林正喆、明辰、庄军、宁西京 2010 59 6438]
[22]
[23]	Chen L N, Ma S S, Ouyang F P,Wu X Z, Xiao J, Xu H 2010 Chin. Phys. B 19 097301
[24]
[25]	Ouyang F P, Xu H, Wei C 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、徐慧、魏辰 2008 57 1073]
[26]	Tan C L, Tan Z B, Ma L, Chen J, Yang F, Qu F M, Liu G T, Yang H F, Yang C L, L Li 2009 Acta Phys. Sin. 58 5726 (in Chinese) [谭长玲、谭振兵、马丽、陈军、杨帆、屈凡明、刘广同、杨海方、杨昌黎、吕力 2009 58 5726]
[27]
[28]
[29]	Sun J T, Du S X, Xiao W D, Hu H, Zhang Y Y, Li G, Gao H J 2009 Chin. Phys. B 18 3008
[30]	Katsunori W, Mitsutaka F, Hiroshi A, Manfred S 1999 Phys. Rev. B 59 8271
[31]
[32]	Huang B, Liu F, Wu J, Gu B L, Duan W H 2008 Phys. Rev. B 77 153411
[33]
[34]
[35]	Yan Q M, Huang B, Yu J, Zheng F W, Zang J, Wu J, Gu B L, Liu F, Duan W H 2007 Nano. Lett. 7 1469
[36]
[37]	Areshkin D 2007 Nano. Lett. 7 3253
[38]
[39]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347
[40]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[41]
[42]	Wang Y, Cao C, Cheng H P 2010 Phys. Rev. B 82 205429
[43]
[44]
[45]	Rigo V A, Martins T B, da Silva A J R, Fazzio A, Miwa R H 2009 Phys. Rev. B 79 075435
[46]	Vanin M, Gath J, Thygesen K S, Jacobsen K W 2010 Phys. Rev. B 82 195411
[47]
[48]
[49]	Wu W Z, Zhang Z H, Lu P, Guo W L 2010 Phys. Rev. B 82 085425
[50]	Zheng X H, Wang R N, Song L L, Dai Z X, Wang X L, Zeng Z 2009 Appl. Phy. Lett. 95 123109
[51]
[52]
[53]	Evans W J, Hu L, Keblinski P 2010 Appl. Phy. Lett. 96 203112
[54]
[55]	Kresse G J D 1999 Phys. Rev. B 59 1758
[56]	Perdew J 1996 Phys. Rev. Lett. 77 3865
[57]
[58]	Lang N, Avouris P O 1998 Phys. Rev. Lett. 81 3515
[59]
[60]
[61]	Pitzer K 1959 Adv. Chem. Phys. 2 59
[62]
[63]	Gorjizadeh N, Farajian A A, Esfarjani K, Kawazoe Y 2008 Phys. Rev. B 78 155427
[64]
[65]	Kawai T, Miyamoto Y,Sugino O, Koga Y 2000 Phys. Rev. B 62 16349
[66]	Lee G, Cho K 2009 Phys. Rev. B 79 165440
[67]

[1]	Zhao Lin, Liu Guo-Dong, Zhou Xing-Jiang. Angle-resolved photoemission spectroscopy studies on the electronic structure and superconductivity mechanism for high temperature superconductors. Acta Physica Sinica, 2021, 70(1): 017406. doi: 10.7498/aps.70.20201913
[2]	Cui Yang, Li Jing, Zhang Lin. Electronic structure of graphene nanoribbons under external electric field by density functional tight binding. Acta Physica Sinica, 2021, 70(5): 053101. doi: 10.7498/aps.70.20201619
[3]	Wang Xiao, Huang Sheng-Xiang, Luo Heng, Deng Lian-Wen, Wu Hao, Xu Yun-Chao, He Jun, He Long-Hui. First-principles study of electronic structure and optical properties of nickel-doped multilayer graphene. Acta Physica Sinica, 2019, 68(18): 187301. doi: 10.7498/aps.68.20190523
[4]	Liu Hui-Ying, Zhang Xiu-Qin, Fang Yi-Mei, Zhu Zi-Zhong. Structural and electronic properties of T-graphene and its derivatives. Acta Physica Sinica, 2017, 66(16): 166101. doi: 10.7498/aps.66.166101
[5]	Yu Zhi-Qiang, Zhang Chang-Hua, Lang Jian-Xun. The electronic structure and optical properties of P-doped silicon nanotubes. Acta Physica Sinica, 2014, 63(6): 067102. doi: 10.7498/aps.63.067102
[6]	Wu Jiang-Bin, Zhang Xin, Tan Ping-Heng, Feng Zhi-Hong, Li Jia. Electronic structure of twisted bilayer graphene. Acta Physica Sinica, 2013, 62(15): 157302. doi: 10.7498/aps.62.157302
[7]	Li Li-Min, Pan Hai-Bin, Yan Wen-Sheng, Xu Peng-Shou, Wei Shi-Qiang, Chen Xiu-Fang, Xu Xian-Gang, Kang Chao-Yang, Tang Jun. Preparation of graphene on different-polarity 6H-SiC substrates and the study of their electronic structures. Acta Physica Sinica, 2011, 60(4): 047302. doi: 10.7498/aps.60.047302
[8]	Liang Wei-Hua, Ding Xue-Cheng, Chu Li-Zhi, Deng Ze-Chao, Guo Jian-Xin, Wu Zhuan-Hua, Wang Ying-Long. First-principles study of electronic and optical properties of Ni-doped silicon nanowires. Acta Physica Sinica, 2010, 59(11): 8071-8077. doi: 10.7498/aps.59.8071
[9]	Wang Yong-Long, Pan Hong-Zhe, Xu Ming, Chen Li, Sun Yuan-Yuan. Electronic structure and magnetism of single-layer trigonal graphene quantum dots with zigzag edges. Acta Physica Sinica, 2010, 59(9): 6443-6449. doi: 10.7498/aps.59.6443
[10]	Song Jiu-Xu, Yang Yin-Tang, Liu Hong-Xia, Zhang Zhi-Yong. First-principles study of the electonic structure of nitrogen-doped silicon carbide nanotubes. Acta Physica Sinica, 2009, 58(7): 4883-4887. doi: 10.7498/aps.58.4883
[11]	Chen Liang, Xu Can, Zhang Xiao-Fang. Electronic properties of MgO nanotube clusters studied with density functional theory. Acta Physica Sinica, 2009, 58(3): 1603-1607. doi: 10.7498/aps.58.1603
[12]	Ouyang Fang-Ping, Xu Hui, Lin Feng. The electronic structure and transport properties ofgraphene nanoribbons with divacancies defects. Acta Physica Sinica, 2009, 58(6): 4132-4136. doi: 10.7498/aps.58.4132
[13]	Jin Zi-Fei, Tong Guo-Ping, Jiang Yong-Jin. Effect of the non-nearest-neighbor hopping on the electronic structure of armchair graphene nanoribbons. Acta Physica Sinica, 2009, 58(12): 8537-8543. doi: 10.7498/aps.58.8537
[14]	Hu Hai-Xin, Zhang Zhen-Hua, Liu Xin-Hai, Qiu Ming, Ding Kai-He. Tight binding studies on the electronic structure of graphene nanoribbons. Acta Physica Sinica, 2009, 58(10): 7156-7161. doi: 10.7498/aps.58.7156
[15]	Liu Jun-Min, Sun Li-Zhong, Chen Yuan-Ping, Zhang Kai-Wang, Yuan Hui-Qiu, Zhong Jian-Xin. Electronic structure and bonding mechanism of La-Ir-Si: A first-principles study. Acta Physica Sinica, 2009, 58(11): 7826-7832. doi: 10.7498/aps.58.7826
[16]	Ouyang Fang-Ping, Xu Hui, Wei Chen. First-principles study of electronic structure and transport properties of zigzag graphene nanoribbons. Acta Physica Sinica, 2008, 57(2): 1073-1077. doi: 10.7498/aps.57.1073
[17]	Ouyang Fang-Ping, Wang Huan-You, Li Ming-Jun, Xiao Jin, Xu Hui. Study on electronic structure and transport properties of graphene nanoribbons with single vacancy defects. Acta Physica Sinica, 2008, 57(11): 7132-7138. doi: 10.7498/aps.57.7132
[18]	Liu Hai-Lan, Gu Mu, Zhang Rui, Xu Rong-Kun, Li Guang-Wu, Ouyang Xiao-Ping. Electronic structure of intrinsic defects and mechanism of donor-acceptor pair luminescence in CuI crystal. Acta Physica Sinica, 2006, 55(12): 6574-6579. doi: 10.7498/aps.55.6574
[19]	Zhang Chang-Wen, Li Hua, Dong Jian-Min, Wang Yong-Juan, Pan Feng-Chun, Gu Yong-Quan, Li Wei. Studies on the electronic structures, exchange coupling and magnetic moments of spin and orbital in the compound SmCo55. Acta Physica Sinica, 2005, 54(4): 1814-1820. doi: 10.7498/aps.54.1814
[20]	Chen Li, Li Hua, Dong Jian-Min, Pan Feng-Chun, Mei Liang-Mo. Study on the spin-polarized electronicstructures and atomic magnetic moments ofcluster La8-xBaxCuO6. Acta Physica Sinica, 2004, 53(1): 254-259. doi: 10.7498/aps.53.254

Catalog

Vol. 60, Issue 10 - 2011-05-20

Metrics

Abstract views: 10449
PDF Downloads: 1684
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板