Graphane- and fluorographene-based quantum dots

Journal of Physical Chemistry C

Volumn 117, Issue 31, 2013, Pages 16242-16247

  Amini, Mozhgan N ^a   Leenaerts, Ortwin ^a   Partoens, Bart ^a   Lamoen, Dirk ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC BAND GAPS; FIRST-PRINCIPLES CALCULATION; GRAPHANE; HOLE STATE; LOCALIZED STATE;

CALCULATIONS; ENERGY GAP;

SEMICONDUCTOR QUANTUM DOTS;

EID: 84881395766     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405079r     Document Type: Article

References (27)

1. Son, Y.-W.; Cohen, M. L.; Louie, S. G. Energy Gaps in Graphene Nanoribbons Phys. Rev. Lett. 2006, 97, 216803-216806
2. Tapaszto, L.; Dobrik, G.; Lambin, P.; Biro, L. P. Tailoring the Atomic Structure of Graphene Nanoribbons by Scanning Tunnelling Microscope Lithography Nat. Nanotechnol. 2008, 3, 397-401
3. Sofo, J. O.; Chaudhari, A. S.; Barber, G. D. Graphane: A Two-Dimensional Hydrocarbon Phys. Rev. B 2007, 75, 153401-153404
4. Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A. D.; Partoens, B.; Peeters, F. M. First-Principles Investigation of Graphene Fluoride and Graphane Phys. Rev. B 2010, 82, 195436-195439
5. 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.; Novoselov, K. S. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Science 2009, 323, 610-613
6. Cheng, S. H.; Zou, K.; Okino, F.; Gutierrez, H. R.; Gupta, A.; Shen, N.; Eklund, P. C.; Sofo, J. O.; Zhu, J. Reversible Fluorination of Graphene: Evidence of a Two-Dimensional Wide Bandgap Semiconductor Phys. Rev. B 2010, 81, 205435-205439
7. Withers, F.; Dubois, M.; Savchenko, A. K. Electron Properties of Fluorinated Single-Layer Graphene Transistors Phys. Rev. B 2010, 82, 073403-073406
8. Nair, R. R.; Ren, W. C.; Jalil, R.; Riaz, I.; Kravets, V. G.; Britnell, L.; Blake, P.; Schedin, F.; Mayorov, A. S.; Yuan, S.; Katsnelson, M. I.; Cheng, H. M.; Strupinski, W.; Bulusheva, L. G.; Okotrub, A. V.; Grigorieva, I. V.; Grigorenko, A. N.; Novoselov, K. S.; Geim, A. K. Fluorographene: A Two-Dimensional Counterpart of Teflon Small 2010, 6, 2877-2884
9. Singh, A. K.; Penev, E. S.; Yakobson, B. I. Vacancy Clusters in Graphane as Quantum Dots ACS Nano 2010, 4, 3510-3514
10. Cui, X. Y.; Zheng, R. K.; Liu, Z. W.; Li, L.; Stampfl, C.; Ringer, S. P. Quantification of Graphene Based Core/Shell Quantum Dots From First Principles Appl. Phys. Lett. 2011, 99, 183102-183104
11. Chuang, C.; Puddy, R. K.; Connolly, M. R.; Lo, S. T.; Lin, H. D.; Chen, T. M.; Smith, C. G.; Liang, C. T. Evidence for Formation of Multi-Quantum Dots in Hydrogenated Graphene Nanoscale Res. Lett. 2012, 7, 459
12. Ribas, M. A.; Singh, A. K.; Sorokin, P. B.; Yakobson, B. I. Patterning Nanoroads and Quantum Dots on Fluorinated Graphene Nano Res. 2011, 4, 143-152
13. Sluiter, M. H. F.; Kawazoe, Y. Cluster Expansion Method for Adsorption: Application to Hydrogen Chemisorption on Graphene Phys. Rev. B 2003, 68, 085410-085416
14. Liu, Z.; Feldman, L. C.; Tolk, N. H.; Zhang, Z.; Cohen, P. I. Desorption of H From Si(111) by Resonant Excitation of the Si-H Vibrational Stretch Mode (Retracted Article. See Vol. 333, pg. 1824, 2011) Science 2006, 312, 1024-1026
15. Sahin, H.; Ataca, C.; Ciraci, S. Magnetization of Graphane by Dehydrogenation Appl. Phys. Lett. 2009, 95, 222510-222512
16. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
17. Heyd, S.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
18. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
19. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
20. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
21. Adolph, B.; Furthmüller, J.; Bechstedt, F. Optical Properties of Semiconductors Using Projector-Augmented Waves Phys. Rev. B 2001, 63, 125108-125115
22. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
23. Hafner, J. Ab-Initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond J. Comput. Chem. 2008, 29, 2044-2078
24. Yang, Y.; Weaver, M. N.; Merz, K. M. Assessment of the "6-31+GG*G*+LANL2DZ" Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes J. Phys. Chem. A 2009, 113, 9843-9851
25. Lu, N.; Li, Z.; Yang, J. Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane J. Phys. Chem. C 2009, 113, 16741-16746
26. Anderson, R. L. Experiments on Ge-GaAs Heterojunctions Solid-State Electron. 1962, 5, 341-344
27. Abramowitz, M.; Stegun, I. Handbook of Mathematical Functions; Dover: New York, 1970.