Tuning Phosphorene Nanoribbon Electronic Structure through Edge Oxidization

Journal of Physical Chemistry C

Volumn 120, Issue 4, 2016, Pages 2149-2158

  Ding, Bangfu ^a   Chen, Wei ^b   Tang, Zilong ^c   Zhang, Junying ^a  

^a BEIHANG UNIVERSITY   (China)

^b UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

^c TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; ENERGY GAP; MAGNETIC MOMENTS; MOLECULAR ORBITALS; OXIDATION; PASSIVATION; VAN DER WAALS FORCES;

ALKALINE ENVIRONMENT; EDGE OXIDIZATION; FIRST-PRINCIPLES CALCULATION; LONE PAIR ELECTRONS; MOLECULAR ORBITAL THEORY; PHOTOELECTRONIC; SPIN-ELECTRONIC DEVICES; SYMMETRY REDUCTION;

NANORIBBONS;

EID: 84957577637     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b09159     Document Type: Article

References (65)

1. Bourdo, S.; Li, Z. R.; Biris, A. S.; Watanabe, F.; Viswanathan, T.; Pavel, I. Structural, Electrical, and Thermal Behavior of Graphite-Polyaniline Composites with Increased Crystallinity Adv. Funct. Mater. 2008, 18, 432-440 10.1002/adfm.200700425
2. Chhowalla, M.; Shin, H. S.; Eda, G.; Li, L. J.; Loh, K. P.; Zhang, H. The Chemistry of Two-dimensional Layered Transition Metal Dichalcogenide Nanosheets Nat. Chem. 2013, 5, 263-275 10.1038/nchem.1589
3. 4 Nanosheets for Bioimaging J. Am. Chem. Soc. 2013, 135, 18-21 10.1021/ja308249k
4. 2 Nanoribbons ACS Nano 2012, 6, 4823-4834 10.1021/nn301505x
5. Zhang, S. L.; Yan, Z.; Li, Y. F.; Chen, Z. F.; Zeng, H. B. Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions Angew. Chem., Int. Ed. 2015, 54, 3112-3115 10.1002/anie.201411246
6. Zheng, H. X.; Duley, W. First-Principles Study of Edge Chemical Modifications in Graphene Nanodots Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 045421 10.1103/PhysRevB.78.045421
7. Wang, Y. Y.; Ni, Z. H.; Liu, L.; Liu, Y. H.; Cong, C. X.; Yu, T.; Wang, X. J.; Shen, D. Z.; Shen, Z. X. Stacking-Dependent Optical Conductivity of Bilayer Graphene ACS Nano 2010, 4, 4074-4080 10.1021/nn1004974
8. Li, L. L.; Wu, G. H.; Yang, G. H.; Peng, J.; Zhao, J. W.; Zhu, J. J. Focusing on Luminescent Graphene Quantum Dots: Current Status and Future Perspectives Nanoscale 2013, 5, 4015-4039 10.1039/c3nr33849e
9. Zhang, Y. B.; Tan, Y. W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berrys Phase in Graphene Nature 2005, 438, 201-204 10.1038/nature04235
10. Li, L. K.; Yu, Y. J.; Ye, G. J.; Ge, Q. Q.; Ou, X. D.; Wu, H.; Feng, D. L.; Chen, X. H.; Zhang, Y. B. Black Phosphorus Field-Effect Transistors Nat. Nanotechnol. 2014, 9, 372-377 10.1038/nnano.2014.35
11. Liang, L. B.; Wang, J.; Lin, W. Z.; Sumpter, B. G.; Meunier, V.; Pan, M. H. Electronic Bandgap and Edge Reconstruction in Phosphorene Materials Nano Lett. 2014, 14, 6400-6406 10.1021/nl502892t
12. Qiao, J. S.; Kong, X. H.; Hu, Z. X.; Yang, F.; Ji, W. High-Mobility Transport Anisotropy and Linear Dichroism in Few-Layer Black Phosphorus Nat. Commun. 2014, 5, 4475 10.1038/ncomms5475
13. Wu, J. X.; Mao, N. N.; Xie, L. M.; Xu, H.; Zhang, J. Identifying the Crystalline Orientation of Black Phosphorus Using Angle-Resolved Polarized Raman Spectroscopy Angew. Chem. 2015, 127, 2396-2399 10.1002/ange.201410108
14. Ling, X.; Liang, L. B.; Huang, S. X.; Puretzky, A. A.; Geohegan, D. B.; Sumpter, B. G.; Kong, J.; Meunier, V.; Dresselhaus, M. S. Low-Frequency Interlayer Breathing Modes in Few-Layer Black Phosphorus Nano Lett. 2015, 15, 4080-4088 10.1021/acs.nanolett.5b01117
15. Dai, J.; Zeng, X. C. Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells J. Phys. Chem. Lett. 2014, 5, 1289-1293 10.1021/jz500409m
16. Cai, Y. Q.; Zhang, G.; Zhang, Y. W. Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene Sci. Rep. 2014, 4, 6677 10.1038/srep06677
17. Li, Y.; Yang, S. X.; Li, J. B. Modulation of the Electronic Properties of Ultrathin Black Phosphorus by Strain and Electrical Field J. Phys. Chem. C 2014, 118, 23970-23976 10.1021/jp506881v
18. Rudenko, A. N.; Katsnelson, M. I. Quasiparticle Band Structure and Tight-Binding Model for Single- and Bilayer Black Phosphorus Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 201408 10.1103/PhysRevB.89.201408
19. Li, W. F.; Yang, Y. M.; Zhang, G.; Zhang, Y. W. Ultrafast and Directional Diffusion of Lithium in Phosphorene for High-Performance Lithium-Ion Battery Nano Lett. 2015, 15, 1691-1697 10.1021/nl504336h
20. Padilha, J. E.; Fazzio, A.; da Silva, A. J. R. van der Waals Heterostructure of Phosphorene and Graphene: Tuning the Schottky Barrier and Doping by Electrostatic Gating Phys. Rev. Lett. 2015, 114, 066803 10.1103/PhysRevLett.114.066803
21. Son, Y. W.; Cohen, M. L.; Louie, S. G. Half-Metallic Graphene Nanoribbons Nature 2006, 444, 347-349 10.1038/nature05180
22. Hu, W.; Lin, L.; Yang, C. Edge Reconstruction in Armchair Phosphorene Nanoribbons Revealed by Discontinuous Galerkin Density Functional Theory Phys. Chem. Chem. Phys. 2015, 17, 31397-31404 10.1039/C5CP00333D
23. Zhang, X.; Xie, H. M.; Liu, Z. D.; Tan, C. L.; Luo, Z. M.; Li, H.; Lin, J. D.; Sun, L. Q.; Chen, W.; Xu, Z. C.; Xie, L. H.; Huang, W.; Zhang, H. Black Phosphorus Quantum Dots Angew. Chem. 2015, 127, 3724-3728 10.1002/ange.201409400
24. Han, X. Y.; Morgan Stewart, H.; Shevlin, S. A.; Catlow, C. A. R.; Guo, Z. X. Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons Nano Lett. 2014, 14, 4607-4614 10.1021/nl501658d
25. Tran, V.; Yang, L. Scaling Laws for the Band Gap and Optical Response of Phosphorene Nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 245407 10.1103/PhysRevB.89.245407
26. Ramasubramaniam, A.; Muniz, A. R. Ab Initio Studies of Thermodynamic and Electronic Properties of Phosphorene Nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 085424 10.1103/PhysRevB.90.085424
27. Peng, X. H.; Copple, A.; Wei, Q. Edge Effects on the Electronic Properties of Phosphorene Nanoribbons J. Appl. Phys. 2014, 116, 144301 10.1063/1.4897461
28. Li, W. F.; Zhang, G.; Zhang, Y. W. Electronic Properties of Edge-Hydrogenated Phosphorene Nanoribbons: A First-Principles Study J. Phys. Chem. C 2014, 118, 22368-22372 10.1021/jp506996a
29. Ziletti, A.; Carvalho, A.; Campbell, D. K.; Coker, D. F.; Castro Neto, A. H. Oxygen Defects in Phosphorene Phys. Rev. Lett. 2015, 114, 046801 10.1103/PhysRevLett.114.046801
30. Blochl, P. E. Projector Augmented Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
31. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558-561 10.1103/PhysRevB.47.558
32. Jiang, J.-W.; Park, H. S. Negative Poissons Ratio in Single-Layer Black Phosphorus Nat. Commun. 2014, 5, 4727 10.1038/ncomms5727
33. Cai, Y. Q.; Ke, Q. Q.; Zhang, G.; Zhang, Y. W. Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene J. Phys. Chem. C 2015, 119, 3102-3110 10.1021/jp510863p
34. Momma, K.; Izumi, F. VESTA: a Three-Dimensional Visualization System for Electronic and Structural Analysis J. Appl. Crystallogr. 2008, 41, 653-658 10.1107/S0021889808012016
35. Guan, J.; Zhu, Z.; Tomanek, D. Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study Phys. Rev. Lett. 2014, 113, 046804 10.1103/PhysRevLett.113.046804
36. Wu, M. H.; Fu, H. H.; Zhou, L.; Yao, K. L.; Zeng, X. C. Nine New Phosphorene Polymorphs with Non-Honeycomb Structures: A Much Extended Family Nano Lett. 2015, 15, 3557-3562 10.1021/acs.nanolett.5b01041
37. Brown, A.; Rundqvist, S. Refinement of the Crystal Structure of Black Phosphorus Acta Crystallogr. 1965, 19, 684-685 10.1107/S0365110X65004140
38. Cai, C. Q.; Ke, Q. Q.; Zhang, G.; Feng, Y. P.; Shenoy, V. B.; Zhang, Y. W. Giant Phononic Anisotropy and Unusual Anharmonicity of Phosphorene: Interlayer Coupling and Strain Engineering Adv. Funct. Mater. 2015, 25, 2230-2236 10.1002/adfm.201404294
39. Wang, G. X.; Pandey, R.; Karna, S. P. Phosphorene Oxide: Stability and Electronic Properties of a Novel 2D Material Nanoscale 2015, 7, 524-531 10.1039/C4NR05384B
40. Ziletti, A.; Carvalho, A.; Trevisanutto, P. E.; Campbell, D. K.; Coker, D. F.; Castro Neto, A. H. Phosphorene Oxides: Bandgap Engineering of Phosphorene by Oxidation Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 085407 10.1103/PhysRevB.91.085407
41. Dai, J.; Zeng, X. C. Structure and Stability of Two Dimensional Phosphorene with =O or =NH Functionalization RSC Adv. 2014, 4, 48017-48021 10.1039/C4RA02850C
42. Tran, V.; Soklaski, R.; Liang, Y. F.; Yang, L. Layer-controlled Band Gap and Anisotropic Excitons in Few-layer Black Phosphorus Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 235319 10.1103/PhysRevB.89.235319
43. Liu, H.; Neal, A. T.; Zhu, Z.; Luo, Z.; Xu, X. F.; Tomanek, D.; Ye, P. D. Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility ACS Nano 2014, 8, 4033-4041 10.1021/nn501226z
44. Maity, A.; Singh, A.; Sen, P. Peierls Transition and Edge Reconstruction in Phosphorene Nanoribbons. 2014, arXiv:1404.2469. arXiv.org e-Print archive. http://arxiv.org/abs/1404.2469 (Accessed Apr. 9, 2014).
45. Island, J. O.; Steele, G. A.; Zant, H. S. J. D. Z.; Castellanos-Gomez, A. Environmental Instability of Few-layer Black Phosphorus 2D Mater. 2015, 2, 011002 10.1088/2053-1583/2/1/011002
46. Bechstedt, F. Principles of Surface Physics; Springer-Verlag GmbH: Berlin, 2003.
47. Zhang, J.; Liu, H. J.; Cheng, L.; Wei, J.; Liang, J. H.; Fan, D. D.; Shi, J.; Tang, X. F.; Zhang, Q. J. Phosphorene Nanoribbon as a Promising Candidate for Thermoelectric Applications Sci. Rep. 2014, 4, 6452 10.1038/srep06452
48. Carvalho, A.; Rodin, A. S.; Castro Neto, A. H. Phosphorene Nanoribbons Eur. Phys. Lett. 2014, 108, 47005 10.1209/0295-5075/108/47005
49. Hod, O.; Barone, V.; Peralta, J. E.; Scuseria, G. E. Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons Nano Lett. 2007, 7, 2295-2299 10.1021/nl0708922
50. Fei, R. X.; Yang, L. Strain-Engineering the Anisotropic Electrical Conductance of Few- Layer Black Phosphorus Nano Lett. 2014, 14, 2884-2889 10.1021/nl500935z
51. Yu, S. H.; Conte, D. E.; Baek, S. H.; Lee, D. C.; Park, S. K.; Lee, K. J.; Piao, Y. Z.; Sung, Y. E.; Pinna, N. Structure-Properties Relationship in Iron Oxide-Reduced Graphene Oxide Nanostructures for Li-Ion Batteries Adv. Funct. Mater. 2013, 23, 4293-4305 10.1002/adfm.201300190
52. Kou, L. Z.; Frauenheim, T.; Chen, C. F. Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response J. Phys. Chem. Lett. 2014, 5, 2675-2681 10.1021/jz501188k
53. Avsar, A.; Vera-Marun, I. J.; Tan, J. Y.; Watanabe, K.; Taniguchi, T.; Castro Neto, A. H.; Ozyilmaz, B. Air-Stable Transport in Graphene-Contacted, Fully Encapsulated Ultrathin Black Phosphorus-Based Field-Effect Transistors ACS Nano 2015, 9, 4138-4145 10.1021/acsnano.5b00289
54. Gillgren, N.; Wickramaratne, D.; Shi, Y. M.; Espiritu, T.; Yang, J. W.; Hu, J.; Wei, J.; Liu, X.; Mao, Z. Q.; Watanabe, K.; Taniguchi, T.; Bockrath, M.; Barlas, Y.; Lake, R. K.; Ning Lau, C. Gate Tunable Quantum Oscillations in Air-stable and High Mobility Few-layer Phosphorene Heterostructures 2D Mater. 2015, 2, 011001 10.1088/2053-1583/2/1/011001
55. Kim, J.-S.; Liu, Y. N.; Zhu, W. N.; Kim, S.; Wu, D.; Tao, L.; Dodabalapur, A.; Lai, K. J.; Akinwande, D. Toward Air-Stable Multilayer Phosphorene Thin-Films and Transistors Sci. Rep. 2015, 5, 8989 10.1038/srep08989
56. Wood, J. D.; Wells, S. A.; Jariwala, D.; Chen, K. S.; Cho, E. K.; Sangwan, V. K.; Liu, X. L.; Lauhon, L. J.; Marks, T. J.; Hersam, M. C. Effective Passivation of Exfoliated Black Phosphorus Transistors against Ambient Degradation Nano Lett. 2014, 14, 6964-6970 10.1021/nl5032293
57. Wan, B. S.; Yang, B. C.; Wang, Y.; Zhang, J. Y.; Zeng, Z. M.; Liu, Z. Y.; Wang, W. H. Enhanced Stability of Black Phosphorus Field-effect Transistors with SiO2 Passivation Nanotechnology 2015, 26, 435702 10.1088/0957-4484/26/43/435702
58. Du, Y. P.; Liu, H. M.; Xu, B.; Sheng, L.; Yin, J.; Duan, C. G.; Wan, X. G. Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band Sci. Rep. 2015, 5, 8921 10.1038/srep08921
59. Wu, Q. Y.; Shen, L.; Yang, M.; Cai, Y. Q.; Huang, Z. G.; Feng, Y. P. Electronic and Transport Properties of Phosphorene Nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 035436 10.1103/PhysRevB.92.035436
60. Guo, H. Y.; Lu, N.; Dai, J.; Wu, X. J.; Zeng, X. C. Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers J. Phys. Chem. C 2014, 118, 14051-14059 10.1021/jp505257g
61. Ling, X.; Wang, H.; Huang, S. X.; Xia, F. N.; Dresselhaus, M. S. The Renaissance of Black Ohosphorus Proc. Natl. Acad. Sci. U. S. A. 2015, 112, 4523-4530 10.1073/pnas.1416581112
62. Zhang, S.; Yang, J.; Xu, R. J.; Wang, F.; Li, W. F.; Ghufran, M.; Zhang, Y. W.; Yu, Z. F.; Zhang, G.; Qin, Q. H.; Lu, Y. R. Extraordinary Photoluminescence and Strong Temperature/Angle-Dependent Raman Responses in Few-Layer Phosphorene ACS Nano 2014, 8, 9590-9596 10.1021/nn503893j
63. Wang, X. M.; Jones, A. M.; Seyler, K. L.; Tran, V.; Jia, Y. C.; Zhao, H.; Wang, H.; Yang, L.; Xu, X. D.; Xia, F. N. Highly Anisotropic and Robust Excitons in Monolayer Black Phosphorus Nat. Nanotechnol. 2015, 10, 517-521 10.1038/nnano.2015.71
64. Yang, J.; Xu, R. J.; Pei, J. J.; Myint, Y. W.; Wang, F.; Wang, Z.; Zhang, S.; Yu, Z. F.; Lu, Y. R. Optical Tuning of Exciton and Trion Emissions in Monolayer Phosphorene Light: Sci. Appl. 2015, 4, e312 10.1038/lsa.2015.85
65. Zeng, H. L.; Cui, X. D. An Optical Spectroscopic Study on Two Dimensional Group-VI Transition Metal Dichalcogenides Chem. Soc. Rev. 2015, 44, 2629-2642 10.1039/C4CS00265B