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Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties: A first-principles study |
| Pengfei Sui(隋鹏飞)1, Jiaqi Dai(戴佳琦)2, Yinchang Zhao(赵银昌)1, Zhenhong Dai(戴振宏)1 |
1 Department of Physics, Yantai University, Yantai 264005, China;
2 Department of Physics, Renmin University of China, Beijing 100872, China |
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Abstract Density functional calculations have been performed to investigate the adsorption of twenty two different kinds of metal adatoms on graphene-like BC3. In contrast to the graphene adsorbed with adatoms, the BC3 with adatoms shows many interesting properties. (1) The interaction between the metal adatoms and the BC3 sheet is remarkably strong. The Li, Na, K, and Ca possess the binding energies larger than the cohesive energies of their corresponding bulk metals. (2) The Li, Na, and K adatoms form approximately ideal ionic bonds with BC3, while the Be, Mg, and Ca adatoms form ionic bonds with BC3 with slight hybridization of covalent bonds. The Al, Ga, In, Sn, and all transition metal adatoms form covalent bonds with BC3. (3) For all the structures studied, there exhibit metal, half-metal, semiconducting, and spin-semiconducting behaviors. Especially, the BC3 with Co adatom shows a quantum anomalous Hall (QAH) phase with a Chern number of -1 based on local density approximation calculations. (4) For Li, Na, K, Ca, Ga, In, Sn, Ti, V, Cr, Ni, Pd, and Pt, there exists a trend that the adatom species with lower ionization potential have lower work function. Our results indicate the potential applications of functionalization of BC3 with metal adatoms.
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Received: 08 April 2018
Revised: 23 June 2018
Accepted manuscript online:
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PACS:
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11774396 and 11704322) and Shandong Natural Science Funds for Doctoral Program, China (Grant No. ZR2017BA017). |
Corresponding Authors:
Zhenhong Dai
E-mail: zhdai@ytu.edu.cn
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Cite this article:
Pengfei Sui(隋鹏飞), Jiaqi Dai(戴佳琦), Yinchang Zhao(赵银昌), Zhenhong Dai(戴振宏) Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties: A first-principles study 2018 Chin. Phys. B 27 097311
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| [1] |
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
|
| [2] |
Katsnelson M I, Novoselov K S and Geim A K 2006 Nat. Phys. 2 620
|
| [3] |
Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197
|
| [4] |
Berger C, Song Z, Li T, Li X, Ogbazghi A Y, Feng R, Dai Z, Marchenkov A N, Conrad E H, First P N and de Heer W A 2006 Science 312 1191
|
| [5] |
Zhang Y, Tan W Y, Stormer H L and Kim P 2005 Nature 438 201
|
| [6] |
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, Geim A K and Novoselov K S 2009 Science 323 610
|
| [7] |
Sofo J O, Chaudhari A S and Barber G D 2007 Phys. Rev. B 75 153401
|
| [8] |
Sahin H, Ataca C and Ciraci S 2009 Appl. Phys. Lett. 95 222510
|
| [9] |
Sahin H, Ataca C and Ciraci S 2010 Phys. Rev. B 81 205417
|
| [10] |
Topsakal M, Cahangirov S and Ciraci S 2010 Appl. Phys. Lett. 96 091912
|
| [11] |
Dikin D A, Stankovich S, Zimney E J, Piner R D, Dommett G H B, Evmenenko G, Nguyen S T and Ruoff R S 2007 Nature 448 457
|
| [12] |
Eda G, Fanchini G and Chhowalla M 2008 Nat. Nanotechnol. 3 270
|
| [13] |
Robinson J T, Perkins F K, Snow E S, Wei Z and Sheehan P E 2008 Nano Lett. 8 3137
|
| [14] |
Nair R R, RenW, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, KatsnelsonMI, Cheng H M, StrupinskiW, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S and Geim A K 2010 Small 6 2877
|
| [15] |
Robinson J T, Burgess J S, Junkermeier C E, Badescu S C, Reinecke T L, Perkins F K, Zalalutdniov M K, Baldwin J W, Culbertson J C, Sheehan P E and Snow E S 2010 Nano Lett. 10 3001
|
| [16] |
Withers F, Dubois M and Savchenko A K 2010 Phys. Rev. B 82 073403
|
| [17] |
Leenaerts O, Peelaers H, Hernandez-Nieves A D, Partoens B and Peeters F M 2010 Phys. Rev. B 82 195436
|
| [18] |
Sahin H, Topsakal M and Ciraci S 2011 Phys. Rev. B 83 115432
|
| [19] |
Chan K T, Neaton J B and Cohen M L 2008 Phys. Rev. B 77 235430
|
| [20] |
Ataca C, Aktürk E, Ciraci S and Ustunel H 2008 Appl. Phys. Lett. 93 043123
|
| [21] |
Ataca C, Aktürk E and Ciraci S 2009 Phys. Rev. B 79 041406(R)
|
| [22] |
Ao Z M and Peeters F M 2010 Phys. Rev. B 81 205406
|
| [23] |
Profeta G, Calandra M and Mauri F 2012 Nat. Phys. 8 131
|
| [24] |
Zhang H, Lazo C, Blügel S, Heinze S and Mokrousov Y 2012 Phys. Rev. Lett. 108 056802
|
| [25] |
Cao C, Wu M, Jiang J and Cheng H P 2010 Phys. Rev. B 81 205424
|
| [26] |
Ü. Aktuȑk O and Tomak M 2009 Phys. Rev. B 80 085417
|
| [27] |
Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykkö P and Nieminen R M 2009 Phys. Rev. Lett. 102 126807
|
| [28] |
Rodríguez-Manzo J A, Cretu O and Banhart F 2010 ACS Nano 4 3422
|
| [29] |
Beheshti E, Nojeh A and Servati P 2011 Carbon 49 1561
|
| [30] |
Liu C and Zeng Z 2010 Appl. Phys. Lett. 96 123101
|
| [31] |
Kim G, Jhi S, Lim S and Park N 2009 Phys. Rev. B 79 155437
|
| [32] |
Liu J, Wu J, Chen C, Han L, Zhu Z and Wu J 2017 Int. J. Mod. Phys. B 32 1850033
|
| [33] |
Yanagisawa H, Tanaka T, Ishida Y, Matsue M, Rokuta E, Otani S and Oshima C 2004 Phys. Rev. Lett. 93 177003
|
| [34] |
Tanaka H, Kawamata Y, Simizu H, Fujita T, Yanagisawa H, Otani S and Oshima C 2005 Solid State Commun. 136 22
|
| [35] |
Yang Z and Ni J 2012 Appl. Phys. Lett. 100 183109
|
| [36] |
Zhao Y, Dai Z, Sui P and Wang W 2014 J. Phys. Chem. Solids 75 1137
|
| [37] |
Chen X and Ni J 2013 Phys. Rev. B 88 115430
|
| [38] |
Chen X, Yao Y, Yao H, Yang F and Ni J 2015 Phys. Rev. B 92 174503
|
| [39] |
Lin X and Ni J 2012 Phys. Rev. B 86 075440
|
| [40] |
Sahin H and Peeters F M 2013 Phys. Rev. B 87 085423
|
| [41] |
Kresse G and Hafner J 1993 Phys. Rev. B 47 558
|
| [42] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
| [43] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [44] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
| [45] |
Makov G and Payne M C 1995 Phys. Rev. B 51 4014
|
| [46] |
Neugebauer J and Scheffler M 1992 Phys. Rev. B 46 16067
|
| [47] |
Miyamoto Y, Rubio A, Louie S G and Cohen M L 1994 Phys. Rev. B 50 18360
|
| [48] |
Yanagisawa H, Tanaka T, Ishida Y, Matsue M, Rokuta E, Otani S and Oshima C 2004 Phys. Rev. Lett. 93 177003
|
| [49] |
Mills G, Jónsson H and Schenter G K 1995 Surf. Sci. 324 305
|
| [50] |
Kittel C 2005 Introduction to Solid Sate Physics (8th edn.) (New York:Wiley)
|
| [51] |
Martin W C and Wiese W L 1996 Atomic, Molecular, and Optical Physics Handbook, editor Drake G W F (New York:American Institute of Physics) pp. 135-153
|
| [52] |
Yu R, Zhang W, Zhang H J, Zhang S C, Dai X and Fang Z 2010 Science 329 61
|
| [53] |
Jin H, Im J and Freeman A J 2011 Phys. Rev. B 84 134408
|
| [54] |
Son Y, Cohen M L and Louie S G 2006 Nature 444 347
|
| [55] |
Wang X L 2008 Phys. Rev. Lett. 100 156404
|
| [56] |
Zhao Y and Ni J 2014 Phys. Chem. Chem. Phys. 16 15477
|
| [57] |
Weng H M, Dai X and Fang Z 2014 Progress in Physics 34 1
|
| [58] |
Ding J, Qiao Z, Feng W, Yao Y and Niu Q 2011 Phys. Rev. B 84 195444
|
| [59] |
Zhang H, Lazo C, Blügel S, Heinze S and Mokrousov Y 2012 Phys. Rev. Lett. 108 056802
|
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