Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

doi:10.1088/1674-1056/26/5/056301

Abstract

Structural, electronic, and magnetic behaviors of 5d transition metal (TM) atom substituted divacancy (DV) graphene are investigated using first-principles calculations. Different 5d TM atoms (Hf, Ta, W, Re, Os, Ir, and Pt) are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μ_B, 1.65 μ_B, and 1.78 μ_B magnetic moments, respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 eV in their spin up channel with 1.5 μ_B magnetic moment. Through density of states (DOS) analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.

Keywords: first-principles grapheme magnetic moment doping

Received: 30 December 2016
Revised: 13 February 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.22.Pr	(Electronic structure of graphene)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 51522601 and 51421063) and the Program for New Century Excellent Talents in University, China (Grant No. NCET-13-0173).

Corresponding Authors: Yong Shuai
E-mail: shuaiyong@hit.edu.cn

Cite this article:

Rafique Muhammad, Yong Shuai(帅永), He-Ping Tan, Hassan Muhammad Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study 2017 Chin. Phys. B 26 056301

[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]	Novoselov K S, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S V and Geim A K 2005 Proc. Natl. Am. Sci. USA 102 10451
[3]	Guinea F, Peres N, Novoselov K S, Geim A K and Neto A C 2009 Rev. Mod. Phys. 81 109
[4]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M, Grigorieva I, Dubonos S V and Firsov A A 2005 Nature 438 197
[5]	Lee C, Wei X, Kysar J W and Hone J 2008 Science 321 385
[6]	Balandin A A, Ghosh S, Bao W, Calizo I, Teweldebrhan D, Miao F and Lau C N 2008 Nano Lett. 8 902
[7]	Geim A K and Novoselov K S 2007 Nat. Mater. 6 183
[8]	Bolotin K I, Sikes K, Jiang Z, Klima M, Fudenberg G, Hone J, Kim P and Stormer H 2008 Solid State Commun. 146 351
[9]	Ohno H 1998 Science 281 951
[10]	Dietl T 2010 Nat. Mater. 9 965
[11]	Ohno H, Chiba D, Matsukura F, Omiya T, Abe E, Dietl T, Ohno Y and Ohtani K 2000 Nature 408 944
[12]	Coey J, Venkatesan M and Fitzgerald C 2005 Nat. Mater. 4 173
[13]	Dietl T, Ohno H, Matsukura F, Cibert J and Ferrand D 2000 Science 287 1019
[14]	Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Yoshida H K and Dinh V 2010 Rev. Mod. Phys. 82 1633
[15]	Zunger A, Lany S and Raebiger H 2010 Physics 3 53
[16]	Son Y W, Cohen M L and Louie S G 2006 Nature 444 347
[17]	Sarma S D, Adam S, Hwang E and Rossi E 2011 Rev. Mod. Phys. 83 407
[18]	Žutić I, Fabian J and Sarma S D 2004 Rev. Mod. Phys. 76 323
[19]	Banhart F, Kotakoski J and Krasheninnikov A V 2010 ACS nano 5 26
[20]	Kotakoski J, Krasheninnikov A V, Kaiser U and Meyer J 2011 Phys. Rev. Lett. 106 105505
[21]	Han W, Pi K, McCreary K, Li Y, Wong J J, Swartz A and Kawakami R 2010 Phys. Rev. Lett. 105 167202
[22]	Yazyev O V and Katsnelson M 2008 Phys. Rev. Lett. 100 047209
[23]	Tombros N, Jozsa C, Popinciuc M, Jonkman H T and Van Wees B J Nature 448 571
[24]	Sahin H and Peeters F M 2013 Phys. Rev. B 87 085423
[25]	Lisenkov S, Andriotis A N and Menon M 2012 Phys. Rev. Lett. 108 187208
[26]	Lee A T, Kang J, Wei S H, Chang K and Kim Y H 2012 Phys. Rev. B 86 165403
[27]	Sun M, Tang W, Ren Q, Wang S, Du Y and Zhang Y 2015 Appl. Surf. Sci. 356 668
[28]	Krasheninnikov A, Lehtinen P, Foster A S, Pyykkö P and Nieminen R M 2009 Phys. Rev. Lett. 102 126807
[29]	Boukhvalov D and Katsnelson M 2009 Appl. Phys. Lett. 95 023109
[30]	Santos E J, Sánchez-Portal D and Ayuela A 2010 Phys. Rev. B 81 125433
[31]	Nelayev V V and Mironchik A I 2010 Mater. Phys. Mech. 9 26
[32]	Santos E J, Ayuela A and Sánchez-Portal D 2010 New J. Phys. 12 053012
[33]	Lu Y F, Lo S T, Lin J C, Zhang W, Lu J Y, Liu F H, Tseng C M, Lee Y H, Liang C T and Li L J 2013 ACS Nano 7 6522
[34]	Ci L, Song L, Jin C, Jariwala D, Wu D, Li Y, Srivastava A, Wang Z, Storr K and Balicas L 2010 Nat. Mater 9 430
[35]	Zhan D, Sun J, Ni Z H, Liu L, Fan X F, Wang Y, Yu T, Lam Y M, Huang W and Shen Z X 2010 Adv. Funct. Mater. 20 3504
[36]	Farmer D B, Mojarad R G, Perebeinos V, Lin Y M, Tulevski G S, Tsang J C and Avouris P 2008 Nano Lett. 9 388
[37]	Bangert U, Pierce W, Kepaptsoglou D, Ramasse Q, Zan R, Gass M, Van den Berg J, Boothroyd C, Amani J and Hofsass H 2013 Nano Lett. 13 4902
[38]	Rodriíguez-Manzo J A, Cretu O and Banhart F 2010 ACS Nano 4 3422
[39]	Robertson A W, Montanari B, He K, Kim J, Allen C S, Wu Y A, Olivier J, Neethling J, Harrison N and Kirkland A I 2013 Nano Lett. 13 1468
[40]	He Z, He K, Robertson A W, Kirkland A I, Kim D, Ihm J, Yoon E, Lee G D and Warner J H 2014 Nano Lett. 14 3766
[41]	Santos E J, Ayuela A, Fagan S, Mendes Filho j, Azevedo D, Souza Filho A and Sánchez-Portal D 2008 Phys. Rev. B 78 195420
[42]	Kang J, Deng H X, Li S S and Li J 2011 J. Phys.: Condens. Matter 23 346001
[43]	Wu M, Cao C and Jiang J 2010 New J. Phys. 12 063020
[44]	Rafique R, Shuai Y, Tan H P and Muhammad H 2014 Appl. Surf. Sci. 399 20
[45]	Zhang H, Lazo C, Blügel S, Heinze S and Mokrousov Y 2012 Phys. Rev. Lett. 108 056802
[46]	Hu J, Alicea J, Wu R and Franz M 2012 Phys. Rev. Lett. 109 266801
[47]	Beljakov I, Meded V, Symalla F, Fink K, Shallcross S, Ruben M and Wenzel W 2014 Nano Lett. 14 3364
[48]	Zólyomi V, Rusznyák A, Kurti J and Lambert C 2010 J. Phys. Chem. C 114 18548
[49]	Habenicht B F, Teng D, Flecha L S, Shol D S and Xu Y 2014 Top. CataL. 57 69
[50]	Sun M, Wang S, Du Y, Yu J and Tang W 2016 Appl. Surf. Sci. 389 594
[51]	Sun M, Hao Y, Ren Q, Zhao Y, Du Y and Tang W 2016 Solid State Commun. 242 36
[52]	Sun M, Tang W, Ren Q, Wang S K, Yu J and Du Y 2015 Appl. Surf. Sci. 356 110
[53]	Sun M, Ren Q, Wang S, Zhang Y, Du Y, Yu J and Tang W 2016 Comp. Mater. Sci. 118 112
[54]	Sun M, Ren Q, Zhao Y, Wang S, Yu J and Tang W 2016 J. App. Phys. 119 143904
[55]	Sun M, Ren Q, Wang S, Yu J and Tang W 2016 J. Phys. D: Appl. Phys. 49 445305
[56]	Tang W, Sun M, Ren Q, Zhang Y, Wang S and Yu J 2016 RSC Adv. 6 95846
[57]	Reshak A H, Stys D, Auluck S and Kityk I 2011 Phys. Chem. Chem. Phys. 13 2945
[58]	Davydyuk G, Khyzhun O Y, Reshak A H, Kamarudin H, Myronchuk H, Danylchuk S, Fedorchuk A, Piskach L, Mozolyuk M Y and Parasyuk O 2013 Phys. Chem. Chem. Phys. 15 6965
[59]	Reshak A H, Kogut Y, Fedorchuk A, Zamuruyeva O, Myronchuk G, Parasyuk O, Kamarudin H, Auluck S, Plucinski K and Bila J 2013 Phys. Chem. Chem. Phys. 15 18979
[60]	Reshak A H 2014 Phys. Chem. Chem. Phys. 16 10558
[61]	Reshak A H 2014 RSC Adv. 4 39565
[62]	Reshak A H 2014 RSC Adv. 4 63137
[63]	Blöchl P E 1994 Phys. Rev. B 50 17953
[64]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev, Lett. 77 3865
[65]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[66]	Tang W, Sanville E and Henkelman G 2009 J. Phys.: Condens. Matter 21 084204
[67]	Henkelman G, Arnaldsson A and Jónsson H 2006 Comp. Mater. Sci. 36 354
[68]	Janthon P, Kozlov S M, Vines F, Limtrakul J and Illas F 2013 J. Chem Theory Comp. 9 1631
[69]	McCreary K, Pi K, Swartz A, Han W, Bao W, Lau C, Guinea F, Katsnelson M and Kawakami R 2010 Phys. Rev. B 81 115453
[70]	Chen Y, Wang H, Wang H, Zhao J X, Cai Q H, Wang X G and Ding Y H 2013 Appl. Surf. Sci. 273 293
[71]	Alonso-Lanza T, Ayuela A and Granja F A 2016 Phys. Chem. Chem. Phys. 18 21913

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Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

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