Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

Journal of Chemical Physics

Volumn 137, Issue 3, 2012, Pages

  Karlický, František ^a   Zbořil, Radek ^a   Otyepka, Michal ^a  

^a PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT CONDITIONS; CHEMICAL COMPOSITIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONICS APPLICATIONS; EXPERIMENTAL DATA; FLUORINATED COMPOUND; FUNCTIONALS; HALOGEN ATOMS; LOCALIZED ORBITALS; TWO-DIMENSIONAL MATERIALS;

BROMINE; BROMINE COMPOUNDS; CHLORINE; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; HALOGENATION;

GRAPHENE;

EID: 84864271382     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4736998     Document Type: Article

References (39)

1. A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geim, Rev. Mod. Phys. 81, 109 (2009). 10.1103/RevModPhys.81.109
2. A. K. Geim and K. S. Novoselov, Nat. Mater. 6, 183 (2007). 10.1038/nmat1849
3. F. Schwierz, Nat. Nanotechnol. 5, 487 (2010). 10.1038/nnano.2010.89
4. D. C. Elias, R. R. Nair, T. M. G. Mohiuddin, S. V. Morozov, P. Blake, M. P. Halsall, A. C. Ferrari, D. W. Boukhvalov, M. I. Katsnelson, A. K. Geim, and K. S. Novoselov, Science 323, 610 (2009). 10.1126/science.1167130
5. S. Ryu, M. Y. Han, J. Maultzsch, T. F. Heinz, P. Kim, M. L. Steigerwald, and L. E. Brus, Nano Lett. 8, 4597 (2008). 10.1021/nl802940s
6. R. R. Nair, W. C. Ren, R. Jalil, I. Riaz, V. G. Kravets, L. Britnell, P. Blake, F. Schedin, A. S. Mayorov, S. J. Yuan, M. I. Katsnelson, H. M. Cheng, W. Strupinski, L. G. Bulusheva, A. V. Okotrub, I. V. Grigorieva, A. N. Grigorenko, K. S. Novoselov, and A. K. Geim, Small 6, 2877 (2010). 10.1002/smll.201001555
7. F. Withers, M. Dubois, and A. K. Savchenko, Phys. Rev. B 82, 073403 (2010). 10.1103/PhysRevB.82.073403
8. R. Zboril, F. Karlicky, A. B. Bourlinos, T. A. Steriotis, A. K. Stubos, V. Georgakilas, K. Safarova, D. Jancik, C. Trapalis, and M. Otyepka, Small 6, 2885 (2010). 10.1002/smll.201001401
9. S. Kummel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
10. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
11. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001). 10.1016/S0009-2614(01)00616-9
12. V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria, Acc. Chem. Res. 44, 269 (2011). 10.1021/ar100137c
13. D. W. Boukhvalov and M. I. Katsnelson, J. Phys.: Condens. Mat. 21, 344205 (2009). 10.1088/0953-8984/21/34/344205
14. S. Lebegue, M. Klintenberg, O. Eriksson, and M. I. Katsnelson, Phys. Rev. B 79, 245117 (2009). 10.1103/PhysRevB.79.245117
15. O. Leenaerts, H. Peelaers, A. D. Hernandez-Nieves, B. Partoens, and F. M. Peeters, Phys. Rev. B 82, 195436 (2010). 10.1103/PhysRevB.82.195436
16. E. Munoz, A. K. Singh, M. A. Ribas, E. S. Penev, and B. I. Yakobson, Diam. Relat. Mater. 19, 368 (2010). 10.1016/j.diamond.2010.01.007
17. O. Pulci, P. Gori, M. Marsili, V. Garbuio, A. P. Seitsonen, F. Bechstedt, A. Cricenti, and R. Del Sole, Phys. Status Solidi A 207, 291 (2010). 10.1002/pssa.200982503
18. P. Cudazzo, C. Attaccalite, I. V. Tokatly, and A. Rubio, Phys. Rev. Lett. 104, 226804 (2010). 10.1103/PhysRevLett.104.226804
19. H. Sahin, M. Topsakal, and S. Ciraci, Phys. Rev. B 83, 115432 (2011). 10.1103/PhysRevB.83.115432
20. J. O. Sofo, A. S. Chaudhari, and G. D. Barber, Phys. Rev. B 75, 153401 (2007). 10.1103/PhysRevB.75.153401
21. L. Liu and Z. X. Shen, Appl. Phys. Lett. 95, 252104 (2009). 10.1063/1.3276068
22. J. Zhou, Q. F. Liang, and J. M. Dong, Carbon 48, 1405 (2010). 10.1016/j.carbon.2009.12.031
23. J. C. Charlier, X. Gonze, and J. P. Michenaud, Phys. Rev. B 47, 16162 (1993). 10.1103/PhysRevB.47.16162
24. Y. Takagi and K. Kusakabe, Phys. Rev. B 65, 121103(R) (2002). 10.1103/PhysRevB.65.121103
25. M. A. Ribas, A. K. Singh, P. B. Sorokin, and B. I. Yakobson, Nano. Res. 4, 143 (2011). 10.1007/s12274-010-0084-7
26. D. K. Samarakoon, Z. F. Chen, C. Nicolas, and X. Q. Wang, Small 7, 965 (2011). 10.1002/smll.201002058
27. K. J. Jeon, Z. Lee, E. Pollak, L. Moreschini, A. Bostwick, C. M. Park, R. Mendelsberg, V. Radmilovic, R. Kostecki, T. J. Richardson, and E. Rotenberg, ACS Nano 5, 1042 (2011). 10.1021/nn1025274
28. S.-H. Cheng, K. Zou, F. Okino, H. R. Gutierrez, A. Gupta, N. Shen, P. C. Eklund, J. O. Sofo, and J. Zhu, Phys. Rev. B 81, 205435 (2010). 10.1103/PhysRevB.81.205435
29. K. N. Kudin and G. E. Scuseria, Phys. Rev. B 61, 16440 (2000). 10.1103/PhysRevB.61.16440
30. M. J. Frisch, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
31. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
32. P. E. Blochl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
33. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL09 Users Manual (University of Torino, Torino, 2009).
34. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005). 10.1063/1.2085170
35. W. Rüdorff, in Advances in Inorganic Chemistry and Radiochemistry, edited by, J. Emcleus, and, A. G. Sharpe, (Academic, New York, 1959), Vol. 1.
36. B. Li, L. Zhou, D. Wu, H. L. Peng, K. Yan, Y. Zhou, and Z. F. Liu, ACS Nano 5, 5957 (2011). 10.1021/nn201731t
37. K. Gopalakrishnan, K. S. Subrahmanyam, P. Kumar, A. Govindaraj, and C. N. R. Rao, RSC Adv. 2, 1605 (2012). 10.1039/c1ra00403d
38. J. T. Robinson, J. S. Burgess, C. E. Junkermeier, S. C. Badescu, T. L. Reinecke, F. K. Perkins, M. K. Zalalutdniov, J. W. Baldwin, J. C. Culbertson, P. E. Sheehan, and E. S. Snow, Nano Lett. 10, 3001 (2010). 10.1021/nl101437p
39. A. Hamwi, J. Phys. Chem. Solids 57, 677 (1996). 10.1016/0022-3697(95) 00332-0