Geometrical and electronic structure investigations of S-doped graphene

Advanced Materials Research

Volumn 669, Issue , 2013, Pages 144-148

  Bi, Dongmei ^a   Qiao, Liang ^a   Hu, Xiaoying ^a   Liu, Shujie ^a  

^a CHANGCHUN UNIVERSITY   (China)

Author keywords

Doping; First principles calculation; Graphene

Indexed keywords

DENSITY DIFFERENCE; DENSITY OF STATE; FERMI-LEVEL SHIFTS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRICAL AND ELECTRONIC STRUCTURES; MULLIKEN POPULATIONS; PLANE-WAVE PSEUDOPOTENTIAL METHOD;

ATOMS; CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; SULFUR;

GRAPHENE;

EID: 84875715531     PISSN: 10226680     EISSN: None     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/AMR.669.144     Document Type: Conference Paper

References (15)

1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Electric field effect in atomically thin carbon films, Science 306 (2004) 666-669.
2. Y.W. Zhu, S. Murali, W.W. Cai, X.S. Li, J.W. Suk, J.R. Potts, R.S. Ruoff, Graphene and grapheme oxide: synthesis, properties, and applications, Adv. Mater. 22 (2010) 3906-3924.
3. R. Lv, M. Terrones, Towards new graphene materials: doped graphene sheets and nanoribbons, Mater. Lett. 78 (2012) 209-218.
4. J. Campos-Delgado, I.O. Maciel, D.A. Cullen, D.J. Smith, A. Jorio, M.A. Pimenta, H. Terrones, M. Terrones, Chemical vapor deposition synthesis of N-, P-, and Si-doped single-walled carbon nanotubes, ACS Nano 4 (2010) 1696-1702.
5. L.S. Panchakarla, K.S. Subrahmanyam, S.K. Saha, A. Govindaraj, H.R. Krishnamurthy, U.V. Waghmare, C.N.R. Rao, Synthesis, structure, and properties of boron- and nitrogen-doped graphene, Adv. Mater. 21 (2009) 4726-4730.
6. Z. Yang, Z. Yao, G.F. Li, G.Y. Fang, H.G. Nie, Z. Liu, X.M. Zhou, X.A. Chen, S.M. Huang, Sulfur-doped graphene as an efficient metal-free cathode catalyst for oxygen reduction, ACS Nano 6 (2012) 205-211.
7. N. Al-Aqtash, I. Vasiliev, Ab initio study of boron- and nitrogen-doped graphene and carbon nanotubes functionalized with carboxyl groups, J. Phys. Chem. C 115 (2011) 18500-18510.
8. J.H. Cho, S.J. Yang, K. Lee, C.R. Park, Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene, Int. J. Hydrogen. Energ. 36 (2011) 12286-12295.
9. Y.G. Zhou, X.T. Zu, F. Gao, H.Y. Xiao, H.F. Lv, Electronic and magnetic properties of grapheme absorbed with S atom: a first-principles study, J. Appl. Phys. 105 (2009) 104311.
10. P.A. Denis, R. Faccio, A.W. Mombru, Is it possible to dope single-walled carbon nanotubes and graphene with Sulfur, ChemPhysChem10 (2009) 715-722.
11. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys.: Condens. Matter 14 (2002) 2717-2744.
12. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865-3868.
13. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B 41 (1990) 7892-7895.
14. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976) 5188-5192.
15. O.U. Akturk, M. Tomak, AunPtn clusters adsorbed on graphene studied by first-principles calculations, Phys. Rev. B 80 (2009) 085417.