Electronic and Optical Properties of Edge-Functionalized Graphene Quantum Dots and the Underlying Mechanism

Journal of Physical Chemistry C

Volumn 119, Issue 44, 2015, Pages 24950-24957

  Li, Yunhai ^a   Shu, Huabing ^a   Niu, Xianghong ^a   Wang, Jinlan ^a  

^a SOUTHEAST UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXCITONS; GRAPHENE; KETONES; MOLECULAR ORBITALS; NANOCRYSTALS; ORBITAL TRANSFER; PERTURBATION TECHNIQUES; SEMICONDUCTOR QUANTUM DOTS; SEMICONDUCTOR QUANTUM WELLS;

DENSITY FUNCTIONALS; ELECTRONIC AND OPTICAL PROPERTIES; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; EXCITON-BINDING ENERGY; FUNCTIONALIZED GRAPHENE; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; PERTURBATION THEORY;

OPTICAL PROPERTIES;

EID: 84946570844     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05935     Document Type: Article

References (61)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669 10.1126/science.1102896
2. Chang, H.; Wu, H. Graphene-Based Nanomaterials: Synthesis, Properties, and Optical and Optoelectronic Applications Adv. Funct. Mater. 2013, 23, 1984-1997 10.1002/adfm.201202460
3. Shi, S.; Chen, F.; Ehlerding, E. B.; Cai, W. Surface Engineering of Graphene-Based Nanomaterials for Biomedical Applications Bioconjugate Chem. 2014, 25, 1609-1619 10.1021/bc500332c
4. Cao, L.; Sahu, S.; Anilkumar, P.; Kong, C. Y.; Sun, Y.-P. Linear and Nonlinear Optical Properties of Modified Graphene-Based Materials MRS Bull. 2012, 37, 1283-1289 10.1557/mrs.2012.178
5. Li, L.; Wu, G.; Yang, G.; Peng, J.; Zhao, J.; Zhu, J.-J. Focusing on Luminescent Graphene Quantum Dots: Current Status and Future Perspectives Nanoscale 2013, 5, 4015-4039 10.1039/c3nr33849e
6. Shen, J.; Zhu, Y.; Yang, X.; Li, C. Graphene Quantum Dots: Emergent Nanolights for Bioimaging, Sensors, Catalysis and Photovoltaic Devices Chem. Commun. 2012, 48, 3686-3699 10.1039/c2cc00110a
7. Zhang, Z.; Zhang, J.; Chen, N.; Qu, L. Graphene Quantum Dots: An Emerging Material for Energy-Related Applications and beyond Energy Environ. Sci. 2012, 5, 8869-8890 10.1039/c2ee22982j
8. Bacon, M.; Bradley, S. J.; Nann, T. Graphene Quantum Dots Part. Part. Syst. Charact. 2014, 31, 415-428 10.1002/ppsc.201300252
9. Cao, L.; Wang, X.; Meziani, M. J.; Lu, F.; Wang, H.; Luo, P. G.; Lin, Y.; Harruff, B. A.; Veca, L. M.; Murray, D. et al. Carbon Dots for Multiphoton Bioimaging J. Am. Chem. Soc. 2007, 129, 11318-11319 10.1021/ja073527l
10. Liu, W.-W.; Feng, Y.-Q.; Yan, X.-B.; Chen, J.-T.; Xue, Q.-J. Superior Micro-Supercapacitors Based on Graphene Quantum Dots Adv. Funct. Mater. 2013, 23, 4111-4122 10.1002/adfm.201203771
11. Sin Joo, S.; Kim, J.; Seok Kang, S.; Kim, S.; Choi, S.-H.; Won Hwang, S. Graphene-Quantum-Dot Nonvolatile Charge-Trap Flash Memories Nanotechnology 2014, 25, 255203 10.1088/0957-4484/25/25/255203
12. Kim, C. O.; Hwang, S. W.; Kim, S.; Shin, D. H.; Kang, S. S.; Kim, J. M.; Jang, C. W.; Kim, J. H.; Lee, K. W.; Choi, S.-H. et al. High-Performance Graphene-Quantum-Dot Photodetectors Sci. Rep. 2014, 4, 5603 10.1038/srep05603
13. Konstantatos, G.; Badioli, M.; Gaudreau, L.; Osmond, J.; Bernechea, M.; de Arquer, F. P. G.; Gatti, F.; Koppens, F. H. L. Hybrid Graphene-quantum Dot Phototransistors with Ultrahigh Gain Nat. Nanotechnol. 2012, 7, 363-368 10.1038/nnano.2012.60
14. Nurunnabi, M.; Khatun, Z.; Reeck, G. R.; Lee, D. Y.; Lee, Y. Photoluminescent Graphene Nanoparticles for Cancer Phototherapy and Imaging ACS Appl. Mater. Interfaces 2014, 6, 12413-12421 10.1021/am504071z
15. Wang, X.; Sun, X.; Lao, J.; He, H.; Cheng, T.; Wang, M.; Wang, S.; Huang, F. Multifunctional Graphene Quantum Dots for Simultaneous Targeted Cellular Imaging and Drug Delivery Colloids Surf., B 2014, 122, 638-644 10.1016/j.colsurfb.2014.07.043
16. Sun, H.; Gao, N.; Dong, K.; Ren, J.; Qu, X. Graphene Quantum Dots-Band-Aids Used for Wound Disinfection ACS Nano 2014, 8, 6202-6210 10.1021/nn501640q
17. Fei, H.; Ye, R.; Ye, G.; Gong, Y.; Peng, Z.; Fan, X.; Samuel, E. L. G.; Ajayan, P. M.; Tour, J. M. Boron- and Nitrogen-Doped Graphene Quantum Dots/Graphene Hybrid Nanoplatelets as Efficient Electrocatalysts for Oxygen Reduction ACS Nano 2014, 8, 10837-10843 10.1021/nn504637y
18. Gupta, V.; Chaudhary, N.; Srivastava, R.; Sharma, G. D.; Bhardwaj, R.; Chand, S. Luminscent Graphene Quantum Dots for Organic Photovoltaic Devices J. Am. Chem. Soc. 2011, 133, 9960-9963 10.1021/ja2036749
19. Shen, J.; Zhu, Y.; Chen, C.; Yang, X.; Li, C. Facile Preparation and Upconversion Luminescence of Graphene Quantum Dots Chem. Commun. 2011, 47, 2580-2582 10.1039/C0CC04812G
20. Dong, Y.; Chen, C.; Zheng, X.; Gao, L.; Cui, Z.; Yang, H.; Guo, C.; Chi, Y.; Li, C. M. One-Step and High Yield Simultaneous Preparation of Single- and Multi-Layer Graphene Quantum Dots from CX-72 Carbon Black J. Mater. Chem. 2012, 22, 8764-8766 10.1039/c2jm30658a
21. Pan, D.; Zhang, J.; Li, Z.; Wu, M. Hydrothermal Route for Cutting Graphene Sheets into Blue-Luminescent Graphene Quantum Dots Adv. Mater. 2010, 22, 734-738 10.1002/adma.200902825
22. Yang, F.; Zhao, M.; Zheng, B.; Xiao, D.; Wu, L.; Guo, Y. Influence of pH on the Fluorescence Properties of Graphene Quantum Dots Using Ozonation Pre-Oxide Hydrothermal Synthesis J. Mater. Chem. 2012, 22, 25471-25479 10.1039/c2jm35471c
23. Zhu, S.; Zhang, J.; Qiao, C.; Tang, S.; Li, Y.; Yuan, W.; Li, B.; Tian, L.; Liu, F.; Hu, R. et al. Strongly Green-Photoluminescent Graphene Quantum Dots for Bioimaging Applications Chem. Commun. 2011, 47, 6858-6860 10.1039/c1cc11122a
24. Li, Y.; Hu, Y.; Zhao, Y.; Shi, G.; Deng, L.; Hou, Y.; Qu, L. An Electrochemical Avenue to Green-Luminescent Graphene Quantum Dots as Potential Electron-Acceptors for Photovoltaics Adv. Mater. 2011, 23, 776-780 10.1002/adma.201003819
25. Zhang, M.; Bai, L.; Shang, W.; Xie, W.; Ma, H.; Fu, Y.; Fang, D.; Sun, H.; Fan, L.; Han, M. et al. Facile Synthesis of Water-Soluble, Highly Fluorescent Graphene Quantum Dots as a Robust Biological Label for Stem Cells J. Mater. Chem. 2012, 22, 7461-7467 10.1039/c2jm16835a
26. Zhou, X.; Zhang, Y.; Wang, C.; Wu, X.; Yang, Y.; Zheng, B.; Wu, H.; Guo, S.; Zhang, J. Photo-Fenton Reaction of Graphene Oxide: A New Strategy to Prepare Graphene Quantum Dots for DNA Cleavage ACS Nano 2012, 6, 6592-6599 10.1021/nn301629v
27. Yan, X.; Cui, X.; Li, L. Synthesis of Large, Stable Colloidal Graphene Quantum Dots with Tunable Size J. Am. Chem. Soc. 2010, 132, 5944-5945 10.1021/ja1009376
28. Tang, L.; Ji, R.; Cao, X.; Lin, J.; Jiang, H.; Li, X.; Teng, K. S.; Luk, C. M.; Zeng, S.; Hao, J. et al. Deep Ultraviolet Photoluminescence of Water-Soluble Self-Passivated Graphene Quantum Dots ACS Nano 2012, 6, 5102-5110 10.1021/nn300760g
29. Dong, Y.; Shao, J.; Chen, C.; Li, H.; Wang, R.; Chi, Y.; Lin, X.; Chen, G. Blue Luminescent Graphene Quantum Dots and Graphene Oxide Prepared by Tuning the Carbonization Degree of Citric Acid Carbon 2012, 50, 4738-4743 10.1016/j.carbon.2012.06.002
30. Lu, J.; Yeo, P. S. E.; Gan, C. K.; Wu, P.; Loh, K. P. Transforming C60 Molecules into Graphene Quantum Dots Nat. Nanotechnol. 2011, 6, 247-252 10.1038/nnano.2011.30
31. Wang, L.; Zhu, S.-J.; Wang, H.-Y.; Qu, S.-N.; Zhang, Y.-L.; Zhang, J.-H.; Chen, Q.-D.; Xu, H.-L.; Han, W.; Yang, B. et al. Common Origin of Green Luminescence in Carbon Nanodots and Graphene Quantum Dots ACS Nano 2014, 8, 2541-2547 10.1021/nn500368m
32. Li, L.-L.; Ji, J.; Fei, R.; Wang, C.-Z.; Lu, Q.; Zhang, J.-R.; Jiang, L.-P.; Zhu, J.-J. A Facile Microwave Avenue to Electrochemiluminescent Two-Color Graphene Quantum Dots Adv. Funct. Mater. 2012, 22, 2971-2979 10.1002/adfm.201200166
33. Jin, S. H.; Kim, D. H.; Jun, G. H.; Hong, S. H.; Jeon, S. Tuning the Photoluminescence of Graphene Quantum Dots through the Charge Transfer Effect of Functional Groups ACS Nano 2013, 7, 1239-1245 10.1021/nn304675g
34. Tetsuka, H.; Asahi, R.; Nagoya, A.; Okamoto, K.; Tajima, I.; Ohta, R.; Okamoto, A. Optically Tunable Amino-Functionalized Graphene Quantum Dots Adv. Mater. 2012, 24, 5333-5338 10.1002/adma.201201930
35. + Ions Nanoscale 2014, 6, 11664-11670 10.1039/C4NR02494J
36. Yan, X.; Li, B.; Cui, X.; Wei, Q.; Tajima, K.; Li, L. Independent Tuning of the Band Gap and Redox Potential of Graphene Quantum Dots J. Phys. Chem. Lett. 2011, 2, 1119-1124 10.1021/jz200450r
37. Feng, Q.; Cao, Q.; Li, M.; Liu, F.; Tang, N.; Du, Y. Synthesis and Photoluminescence of Fluorinated Graphene Quantum Dots Appl. Phys. Lett. 2013, 102, 013111 10.1063/1.4774264
38. Zhao, J.; Tang, L.; Xiang, J.; Ji, R.; Yuan, J.; Zhao, J.; Yu, R.; Tai, Y.; Song, L. Chlorine Doped Graphene Quantum Dots: Preparation, Properties, and Photovoltaic Detectors Appl. Phys. Lett. 2014, 105, 111116 10.1063/1.4896278
39. Zhao, M.; Yang, F.; Xue, Y.; Xiao, D.; Guo, Y. Effects of Edge Oxidation on the Stability and Half-Metallicity of Graphene Quantum Dots ChemPhysChem 2014, 15, 157-164 10.1002/cphc.201300768
40. Sk, M. A.; Ananthanarayanan, A.; Huang, L.; Lim, K. H.; Chen, P. Revealing the Tunable Photoluminescence Properties of Graphene Quantum Dots J. Mater. Chem. C 2014, 2, 6954-6960 10.1039/C4TC01191K
41. Cocchi, C.; Prezzi, D.; Ruini, A.; Caldas, M. J.; Molinari, E. Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions J. Phys. Chem. C 2012, 116, 17328-17335 10.1021/jp300657k
42. Mandal, B.; Sarkar, S.; Sarkar, P. Theoretical Studies on Understanding the Feasibility of Porphyrin-Sensitized Graphene Quantum Dot Solar Cell J. Phys. Chem. C 2015, 119, 3400-3407 10.1021/jp511375a
43. Cocchi, C.; Prezzi, D.; Ruini, A.; Caldas, M. J.; Molinari, E. Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions J. Phys. Chem. Lett. 2011, 2, 1315-1319 10.1021/jz200472a
44. Zhao, M.; Yang, F.; Xue, Y.; Xiao, D.; Guo, Y. A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots ChemPhysChem 2014, 15, 950-957 10.1002/cphc.201301137
45. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871 10.1103/PhysRev.136.B864
46. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
47. Hedin, L. New Method for Calculating the One-Particle Greens Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796-A823 10.1103/PhysRev.139.A796
48. Hedin, L. On Correlation Effects in Electron Spectroscopies and the GW Approximation J. Phys.: Condens. Matter 1999, 11, R489-R528 10.1088/0953-8984/11/42/201
49. Hybertsen, M. S.; Louie, S. G. Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 5390-5413 10.1103/PhysRevB.34.5390
50. Salpeter, E. E.; Bethe, H. A. A Relativistic Equation for Bound-State Problems Phys. Rev. 1951, 84, 1232-1242 10.1103/PhysRev.84.1232
51. Strinati, G. Effects of Dynamical Screening on Resonances at Inner-Shell Thresholds in Semiconductors Phys. Rev. B: Condens. Matter Mater. Phys. 1984, 29, 5718-5726 10.1103/PhysRevB.29.5718
52. Rohlfing, M.; Louie, S. G. Electron-Hole Excitations and Optical Spectra from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, 4927-4944 10.1103/PhysRevB.62.4927
53. Li, Y.; Shu, H.; Wang, S.; Wang, J. Electronic and Optical Properties of Graphene Quantum Dots: The Role of Many-Body Effects J. Phys. Chem. C 2015, 119, 4983-4989 10.1021/jp506969r
54. Blase, X.; Attaccalite, C.; Olevano, V. First-Principles GW Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 115103 10.1103/PhysRevB.83.115103
55. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. et al. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502 10.1088/0953-8984/21/39/395502
56. Deslippe, J.; Samsonidze, G.; Strubbe, D. A.; Jain, M.; Cohen, M. L.; Louie, S. G. BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures Comput. Phys. Commun. 2012, 183, 1269-1289 10.1016/j.cpc.2011.12.006
57. Ceperley, D. M.; Alder, B. J. Ground State of the Electron Gas by a Stochastic Method Phys. Rev. Lett. 1980, 45, 566-569 10.1103/PhysRevLett.45.566
58. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079 10.1103/PhysRevB.23.5048
59. Ismail-Beigi, S. Truncation of Periodic Image Interactions for Confined Systems Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 233103 10.1103/PhysRevB.73.233103
60. Mak, K. F.; da Jornada, F. H.; He, K.; Deslippe, J.; Petrone, N.; Hone, J.; Shan, J.; Louie, S. G.; Heinz, T. F. Tuning Many-Body Interactions in Graphene: The Effects of Doping on Excitons and Carrier Lifetimes Phys. Rev. Lett. 2014, 112, 207401 10.1103/PhysRevLett.112.207401
61. Yang, L. Excitonic Effects on Optical Absorption Spectra of Doped Graphene Nano Lett. 2011, 11, 3844-3847 10.1021/nl201928g