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Using first principle based on the density functional theory, we have studied the the electronic and magnetic properties of zigzag graphene nanoribbons (ZGNRs) doped by gold atoms in divacancy. Our calculations show that edge site is the most stable doping site for gold atom, and the magnetism of ZGNRs is inhibited by the introduction of impurities. However, in the case of large enough doping ratio, the magnetic moment of doped edge restores anomalously. The band structure characteristic of gold doped ZGNRs is sensitive to doping ratio. As the doping ratio increases, Au doped ZGNRs show semiconducting, half-metallic and metallic properties, respectively. Our calculations prove that gold atoms doped ZGNRs could modulate the magnetic and band structure character, guiding the follow-up experiments, and promoting the application of graphene in spintronics.
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Keywords:
- zigzag graphene nanoribbon /
- gold atom /
- doping /
- half-metal
[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] Hwang E H, Das Sarma S 2008 Phys. Rev. B 77 115449
[3] Morozov S V, Novoselov K S, Katsnelson M I, Schedin F, Elias D, Jaszczak J A, Geim A K 2008 Phys. Rev. Lett. 100 016602
[4] Nakada K, Fujita M 1996 Phys. Rev. B 54 17954
[5] Son YW, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803
[6] Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748
[7] Varchon F, Feng R, Hass J, Li X, Nguyen B N, Naud C, Mallet P, Veuillen J Y, Berger C, Conrad E H, Magaud L 2007 Phys. Rev. Lett. 99 126805
[8] Mattausch A, Pankratov O 2007 Phys. Rev. Lett. 99 076802
[9] Lu Y H, He P M, Feng Y P 2008 J. Phys. Chem. C 112 12683
[10] Schedin F, Geim A K,Morozov S V, Hill EW, Blake P, Katsnelson M I, Novoselov K S 2007 Nat. Mater. 6 652
[11] Ortmann F, Schmidt W G, Bechstedt F 2005 Phys. Rev. Lett. 95 186101
[12] Cervantes-Sodi F, Csanyi G, Piscanec S, Ferrari A C 2008 Phys. Rev. B 77 165427
[13] Uthaisar C, Barone V, Peralta J E 2009 J. Appl. Phys. 106 113715
[14] Choi S M, Jhi S H 2008 Phys. Rev. Lett. 101 266105
[15] Rigo V A, Martins T B, Silva A J R, Fazzio A, Miwa R H 2009 Phys. Rev. B 79 075435
[16] Sevincli H, Topsakal M, Durgun E, Ciraci S 2008 Phys. Rev. B 77 195434
[17] Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykkö P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807
[18] Okamoto Y 2006 Chem. Phys. Lett. 420 382
[19] Gan Y J, Sun L T, Banhart F 2008 Small 4 587
[20] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y 2010 Phys. Rev. B 81 125425
[21] Krasheninnikov A V, Lehtinen P O, Foster A S, Nieminen R M 2006 Chem. Phys. Lett. 418 132
[22] Delley B 1990 J. Chem. Phys. 92 508
[23] Delley B 2000 J. Chem. Phys. 113 7756
[24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
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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] Hwang E H, Das Sarma S 2008 Phys. Rev. B 77 115449
[3] Morozov S V, Novoselov K S, Katsnelson M I, Schedin F, Elias D, Jaszczak J A, Geim A K 2008 Phys. Rev. Lett. 100 016602
[4] Nakada K, Fujita M 1996 Phys. Rev. B 54 17954
[5] Son YW, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803
[6] Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748
[7] Varchon F, Feng R, Hass J, Li X, Nguyen B N, Naud C, Mallet P, Veuillen J Y, Berger C, Conrad E H, Magaud L 2007 Phys. Rev. Lett. 99 126805
[8] Mattausch A, Pankratov O 2007 Phys. Rev. Lett. 99 076802
[9] Lu Y H, He P M, Feng Y P 2008 J. Phys. Chem. C 112 12683
[10] Schedin F, Geim A K,Morozov S V, Hill EW, Blake P, Katsnelson M I, Novoselov K S 2007 Nat. Mater. 6 652
[11] Ortmann F, Schmidt W G, Bechstedt F 2005 Phys. Rev. Lett. 95 186101
[12] Cervantes-Sodi F, Csanyi G, Piscanec S, Ferrari A C 2008 Phys. Rev. B 77 165427
[13] Uthaisar C, Barone V, Peralta J E 2009 J. Appl. Phys. 106 113715
[14] Choi S M, Jhi S H 2008 Phys. Rev. Lett. 101 266105
[15] Rigo V A, Martins T B, Silva A J R, Fazzio A, Miwa R H 2009 Phys. Rev. B 79 075435
[16] Sevincli H, Topsakal M, Durgun E, Ciraci S 2008 Phys. Rev. B 77 195434
[17] Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykkö P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807
[18] Okamoto Y 2006 Chem. Phys. Lett. 420 382
[19] Gan Y J, Sun L T, Banhart F 2008 Small 4 587
[20] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y 2010 Phys. Rev. B 81 125425
[21] Krasheninnikov A V, Lehtinen P O, Foster A S, Nieminen R M 2006 Chem. Phys. Lett. 418 132
[22] Delley B 1990 J. Chem. Phys. 92 508
[23] Delley B 2000 J. Chem. Phys. 113 7756
[24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
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