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Effect of strain on Li adsorption on silicene

Li Xi-Lian Liu Gang Du Tao-Yuan Zhao Jing Wu Mu-Sheng Ouyang Chu-Ying Xu Bo

Effect of strain on Li adsorption on silicene

Li Xi-Lian, Liu Gang, Du Tao-Yuan, Zhao Jing, Wu Mu-Sheng, Ouyang Chu-Ying, Xu Bo
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  • Structure and stability of the Li-adsorbed silicene under a biaxial strain are studied by using the first-principles plane-wave pseudopotential method based on the density functional theory. Results show that Li-adsorbed silicenes keep their original configurations basically when the tensile and certain compressive strains are applied, while the silicene plane bulges towards the Li atom when a larger compressive strain is applied, and the total energy of the corresponding system becomes distinctly lower. We also calculate the phonon spectra of the silicene under various strains, and analyze the reason why the Li-adsorbed silicene is unstable under the compressive strain.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11234013, 11264014), the Oversea Returned Project from the Ministry of Education and Cultivating Youths of Outstanding Ability in Jiangxi Normal University.
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    Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666

    [2]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197

    [3]

    Geim A K 2009 Science 324 1530

    [4]

    Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201

    [5]

    Ouyang F P, Xu H, Lin F 2009 Acta Phys. Sin. 58 4132 (in Chinese) [欧阳方平, 徐慧, 林峰 2009 物理学报 58 4132]

    [6]

    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 物理学报 58 7156]

    [7]

    Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H 2012 Nano Lett. 12 3507

    [8]

    Meng L, Wang Y L, Zhang L Z, Du S X, Wu R T, Li L F, Zhang Y, Li G, Zhou H T, Hofer W A, Gao H J 2013 Nano Lett. 13 685

    [9]

    Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804

    [10]

    Sahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T, Ciraci S 2009 Phys. Rev. B 80 155453

    [11]

    Chen L, Liu C C, Feng B, He X, Cheng P, Ding Z, Meng S, Yu G Y, Wu K 2012 Phys. Rev. Lett. 109 056804

    [12]

    Cheng G, Liu P F, Li Z T 2013 Chin. Phys. B 22 046201

    [13]

    Wang S K, Tian H Y, Yang Y H, Wang J 2014 Chin. Phys. B 23 017203

    [14]

    Rowlands D A, Zhang Y Z 2014 Chin. Phys. B 23 037101

    [15]

    Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423

    [16]

    Sivek J, Sahin H, Partoens B, Peeters F M 2013 Phys. Rev. B 87 085444

    [17]

    Zhao K, Tritsaris G A, Pharr M, Wang W L, Okeke O, Suo Z, Vlassak J J, Kaxiras E 2012 Nano Lett. 12 4397

    [18]

    Wu H, Chan G, Choi J W, Ryu L, Yao Y, McDowell M T, Lee S W, Jackson A, Yang Y, Hu L, Cui Y 2012 Nat. Nanotechnol. 7 310

    [19]

    Szczech J R, Jin S 2011 Energy Environ. Sci. 4 56

    [20]

    Huang J, Chen H J, Wu M S, Liu G, Ouyang C Y, Xu B 2013 Chin. Phys. Lett. 30 017103

    [21]

    Tritsaris G A, Kaxiras E, Meng S, Wang E G 2013 Nano Lett. 13 2258

    [22]

    Liu G, Wu M S, Ouyang C Y, Xu B 2012 Europhys. Lett. 99 17010

    [23]

    Qin R, Wang C H, Zhu W J, Zhang Y L 2012 AIP Adv. 2 022159

    [24]

    Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano. Lett. 12 113

    [25]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [26]

    Kresse G, Furthmuller J 1996 Comp. Mater. Sci. 6 15

    [27]

    Perdew J P, Chevary A J, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671

    [28]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [29]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

  • [1]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666

    [2]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197

    [3]

    Geim A K 2009 Science 324 1530

    [4]

    Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201

    [5]

    Ouyang F P, Xu H, Lin F 2009 Acta Phys. Sin. 58 4132 (in Chinese) [欧阳方平, 徐慧, 林峰 2009 物理学报 58 4132]

    [6]

    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 物理学报 58 7156]

    [7]

    Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H 2012 Nano Lett. 12 3507

    [8]

    Meng L, Wang Y L, Zhang L Z, Du S X, Wu R T, Li L F, Zhang Y, Li G, Zhou H T, Hofer W A, Gao H J 2013 Nano Lett. 13 685

    [9]

    Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804

    [10]

    Sahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T, Ciraci S 2009 Phys. Rev. B 80 155453

    [11]

    Chen L, Liu C C, Feng B, He X, Cheng P, Ding Z, Meng S, Yu G Y, Wu K 2012 Phys. Rev. Lett. 109 056804

    [12]

    Cheng G, Liu P F, Li Z T 2013 Chin. Phys. B 22 046201

    [13]

    Wang S K, Tian H Y, Yang Y H, Wang J 2014 Chin. Phys. B 23 017203

    [14]

    Rowlands D A, Zhang Y Z 2014 Chin. Phys. B 23 037101

    [15]

    Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423

    [16]

    Sivek J, Sahin H, Partoens B, Peeters F M 2013 Phys. Rev. B 87 085444

    [17]

    Zhao K, Tritsaris G A, Pharr M, Wang W L, Okeke O, Suo Z, Vlassak J J, Kaxiras E 2012 Nano Lett. 12 4397

    [18]

    Wu H, Chan G, Choi J W, Ryu L, Yao Y, McDowell M T, Lee S W, Jackson A, Yang Y, Hu L, Cui Y 2012 Nat. Nanotechnol. 7 310

    [19]

    Szczech J R, Jin S 2011 Energy Environ. Sci. 4 56

    [20]

    Huang J, Chen H J, Wu M S, Liu G, Ouyang C Y, Xu B 2013 Chin. Phys. Lett. 30 017103

    [21]

    Tritsaris G A, Kaxiras E, Meng S, Wang E G 2013 Nano Lett. 13 2258

    [22]

    Liu G, Wu M S, Ouyang C Y, Xu B 2012 Europhys. Lett. 99 17010

    [23]

    Qin R, Wang C H, Zhu W J, Zhang Y L 2012 AIP Adv. 2 022159

    [24]

    Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano. Lett. 12 113

    [25]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [26]

    Kresse G, Furthmuller J 1996 Comp. Mater. Sci. 6 15

    [27]

    Perdew J P, Chevary A J, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671

    [28]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [29]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

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  • Received Date:  04 April 2014
  • Accepted Date:  29 June 2014
  • Published Online:  05 November 2014

Effect of strain on Li adsorption on silicene

  • 1. College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China;
  • 2. School of software, Jiangxi Normal University, Nanchang 330022, China;
  • 3. Department of Physics, University of Science and Technology of China, Hefei 230026, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 11234013, 11264014), the Oversea Returned Project from the Ministry of Education and Cultivating Youths of Outstanding Ability in Jiangxi Normal University.

Abstract: Structure and stability of the Li-adsorbed silicene under a biaxial strain are studied by using the first-principles plane-wave pseudopotential method based on the density functional theory. Results show that Li-adsorbed silicenes keep their original configurations basically when the tensile and certain compressive strains are applied, while the silicene plane bulges towards the Li atom when a larger compressive strain is applied, and the total energy of the corresponding system becomes distinctly lower. We also calculate the phonon spectra of the silicene under various strains, and analyze the reason why the Li-adsorbed silicene is unstable under the compressive strain.

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