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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.
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Keywords:
- silicene /
- strain /
- first-principles /
- phonon spectrum
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[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 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 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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[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 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 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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