Innovation and discovery of graphene-like materials via density-functional theory computations

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 5, Issue 5, 2015, Pages 360-379

  Tang, Qing ^a   Zhou, Zhen ^a   Chen, Zhongfang ^b  

^a NANKAI UNIVERSITY   (China)

^b UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

[No Author keywords available]

Indexed keywords

BORON NITRIDE; BROMINE COMPOUNDS; CARBIDES; CARBON NITRIDE; COMPUTATION THEORY; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; II-VI SEMICONDUCTORS; IRON COMPOUNDS; LAYERED SEMICONDUCTORS; MOLYBDENUM OXIDE; NANOSTRUCTURED MATERIALS; OXIDE MINERALS; SILICON; STRUCTURAL PROPERTIES; VAN DER WAALS FORCES; VANADIUM PENTOXIDE; ZINC OXIDE;

2D STRUCTURES; COORDINATION POLYMERS; DFT COMPUTATIONS; GRAPHENE LIKES; INTRINSIC PROPERTY; METAL CARBIDES; TWO DIMENSIONAL (2 D); VAN DER WAALS;

GRAPHENE;

EID: 84940451345     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1224     Document Type: Review

References (108)

1. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA. Electric field effect in atomically thin carbon films. Science 2004, 306:666-669.
2. Tang Q, Zhou Z. Graphene-analogous low-dimensional materials. Prog Mater Sci 2013, 58:1244-1315.
3. Xu M, Liang T, Shi M, Chen H. Graphene-like two-dimensional materials. Chem Rev 2013, 113:3766-3798.
4. Koski KJ, Cui Y. The new skinny in two-dimensional nanomaterials. ACS Nano 2013, 7:3739-3743.
5. Song X, Hu J, Zeng H. Two-dimensional semiconductors: recent progress and future perspectives. J Mater Chem C 2013, 1:2952-2969.
6. Miró P, Audiffred M, Heine T. An atlas of two-dimensional materials. Chem Soc Rev 2014, 43:6537-6554.
7. Butler SZ, Hollen SM, Cao L, Cui Y, Gupta JA, Gutiérrez HR, Heinz TF, Hong SS, Huang J, Ismach AF, et al. Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 2013, 7:2898-2926.
8. Gupta A, Sakthivel T, Seal S. Recent development in 2D materials beyond graphene. Prog Mater Sci 2015, 73:44-126.
9. Chen W, Li Y, Yu G, Zhou Z, Chen Z. Electronic structure and reactivity of boron nitride nanoribbons with Stone-Wales defects. J Chem Theory Comput 2009, 5:3088-3095.
10. Tang Q, Zhou Z, Chen Z. Molecular charge transfer: a simple and effective route to engineer the band structures of BN nanosheets and nanoribbons. J Phys Chem C 2011, 115:18531-18537.
11. Chen W, Li Y, Yu G, Li C, Zhang SB, Zhou Z, Chen Z. Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons. J Am Chem Soc 2010, 132:1699-1705.
12. Freeman C, Claeyssens F, Allan N, Harding J. Graphitic nanofilms as precursors to wurtzite films: theory. Phys Rev Lett 2006, 96:066102.
13. 2C graphene, nanotubes, and nanoribbons. Nano Lett 2009, 9:1577-1582.
14. 2 silagraphene and its one-dimensional derivatives: where planar tetracoordinate silicon happens. J Am Chem Soc 2011, 133:900-908.
15. Tusche C, Meyerheim H, Kirschner J. Observation of depolarized ZnO(0001) monolayers: formation of unreconstructed planar sheets. Phys Rev Lett 2007, 99:026102.
16. 2 inorganic nanoribbons encapsulated in quasi-1D carbon nanotubes. J Am Chem Soc 2010, 132:13840-13847.
17. Kresse G, Furthmullerr J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996, 54:11169-11186.
18. Delley B. From molecules to solids with the DMol(3) approach. J Chem Phys 2000, 113:7756-7764.
19. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996, 77:3865-3868.
20. Ceperley DM, Alder BJ. Ground-state of the electron-gas by a stochastic method. Phys Rev Lett 1980, 45:566-569.
21. Heyd J, Scuseria GE, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys 2003, 118:8207.
22. Jain M, Chelikowsky JR, Louie SG. Reliability of hybrid functionals in predicting band gaps. Phys Rev Lett 2011, 107:216806.
23. Grimme S. Semiempirical GGA-type density functional constructed with a long-rang dispersion correction. J Comput Chem 2007, 27:1787-1799.
24. Gräfenstein J, Cremer D. An efficient algorithm for the density-functional theory treatment of dispersion interactions. J Chem Phys 2009, 130:124105.
25. Grimme S, Antony J, Ehrlich S, Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 2010, 132:154104.
26. Cococcioni M, de Gironcoli S. Linear response approach to the calculation of the effective interaction parameters in the LDA + U method. Phys Rev B 2005, 71:035105.
27. Coleman JN, Lotya M, O'Neill A, Bergin SD, King PJ, Khan U, Young K, Gaucher A, De S, Smith RJ, et al. Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science 2011, 331:568-571.
28. Balendhran S, Deng J, Ou JZ, Walia S, Scott J, Tang J, Wang KL, Field MR, Russo S, Zhuiykov S, et al. Enhanced charge carrier mobility in two-dimensional high dielectric molybdenum oxide. Adv Mater 2013, 25:109-114.
29. Watanabe K, Taniguchi T, Kanda H. Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal. Nat Mater 2004, 3:404-409.
30. Watanabe K, Taniguchi T, Niiyama T, Miya K, Taniguchi M. Far-ultraviolet plane-emission handheld device based on hexagonal boron nitride. Nat Photonics 2009, 3:591-594.
31. 4 nanowires. Nano Lett 2006, 6:2982-2986.
32. Zhi C, Bando Y, Tang C, Kuwahara H, Golberg D. Large-scale fabrication of boron nitride nanosheets and their utilization in polymeric composites with improved thermal and mechanical properties. Adv Mater 2009, 21:2889-2893.
33. Dean CR, Young AF, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard KL, et al. Boron nitride substrates for high-quality graphene electronics. Nat Nanotech 2010, 5:722-726.
34. Britnell L, Gorbachev RV, Jalil R, Belle BD, Schedin F, Katsnelson MI, Eaves L, Morozov SV, Mayorov AS, Peres NMR, et al. Electron tunneling through ultrathin boron nitride crystalline barriers. Nano Lett 2012, 12:1707-1710.
35. Zeng H, Zhi C, Zhang Z, Wei X, Wang X, Guo W, Bando Y, Golberg D. 'White graphenes': boron nitride nanoribbons via boron nitride nanotube unwrapping. Nano Lett 2010, 10:5049-5055.
36. Erickson KJ, Gibb AL, Sinitskii A, Rousseas M, Alem N, Tour JM, Zettl AK. Longitudinal splitting of boron nitride nanotubes for the facile synthesis of high quality boron nitride nanoribbons. Nano Lett 2011, 11:3221-3226.
37. Li L, Li LH, Chen Y, Dai XJ, Lamb PR, Cheng BM, Lin MY, Liu X. High-quality boron nitride nanoribbons: unzipping during nanotube synthesis. Angew Chem Int Ed 2013, 52:4212-4216.
38. Barone V, Peralta JE. Magnetic boron nitride nanoribbons with tunable electronic properties. Nano Lett 2008, 8:2210-2214.
39. Kan E, Wu F, Xiang H, Yang J, Whangbo MH. Half-metallic dirac point in B-edge hydrogenated BN nanoribbons. J Phys Chem C 2011, 115:17252-17254.
40. Lai L, Lu J, Wang L, Luo G, Zhou J, Qin R, Gao Z, Mei WN. Magnetic properties of fully bare and half-bare boron nitride nanoribbons. J Phys Chem C 2009, 113:2273-2276.
41. Jin C, Lin F, Suenaga K, Iijima S. Fabrication of a freestanding boron nitride single layer and its defect assignments. Phys Rev Lett 2009, 102:195505.
42. Zhang HX, Feng PX. Controlling bandgap of rippled hexagonal boron nitride membranes via plasma treatment. ACS Appl Mater Interfaces 2012, 4:30-33.
43. Tang Q, Zhou Z, Shen P, Chen Z. Band gap engineering of BN sheets by interlayer dihydrogen bonding and electric field control. Chem Phys Chem 2013, 14:1787-1792.
44. Tang Q, Bao J, Li Y, Zhou Z, Chen Z. Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field. Nanoscale 2014, 6:8624-8634.
45. 2. Nano Lett 2010, 10:1271-1275.
46. 2 transistors. Nat Nanotech 2011, 6:147-150.
47. 2 phototransistors. ACS Nano 2012, 6:74-80.
48. 2. ACS Nano 2011, 5:9934-9938.
49. 2 nanoribbons: high stability and unusual electronic and magnetic properties. J Am Chem Soc 2008, 130:16739-16744.
50. 2 nanoribbons: edge priority. Eur Phys J B 2012, 85:33.
51. 2 by vertical electric field: a first-principles investigation. J Phys Chem C 2012, 116:21556-21562.
52. Johari P, Shenoy VB. Tuning the electronic properties of semi-conducting transition metal dichalcogenides by applying mechanical strains. ACS Nano 2012, 6:5449-5456.
53. 2 honeycomb structures. J Phys Chem C 2011, 115:13303-13311.
54. Komsa HP, Kotakoski J, Kurasch S, Lehtinen O, Kaiser U, Krasheninnikov AV. Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping. Phys Rev Lett 2012, 109:035503.
55. 2 thin-film transistor arrays for practical gas-sensing applications. Small 2012, 8:2994-2999.
56. 2 zigzag nanoribbons by edge effects: a computational study. J Phys Chem Lett 2012, 3:2221-2227.
57. 2 monolayer: a promising 2D anode material for lithium ion batteries. J Phys Chem C 2013, 117:25409-25413.
58. 3-based high-rate lithium ion battery electrodes: the effect of dimensionality reduction. J Mater Chem A 2014, 2:19180-19188.
59. Chernova NA, Roppolo M, Dillon AC, Whittingham MS. Layered vanadium and molybdenum oxides: batteries and electrochromics. J Mater Chem 2009, 19:2526-2552.
60. 3. Chem Asian J 2013, 8:2430-2435.
61. 3. ACS Nano 2013, 7:9753-9760.
62. 3. J Phys Chem C 2009, 113:11399-11407.
63. 3 sheets by cutting, hydrogenation, and external strain: a computational investigation. Nanoscale 2013, 5:5321-5333.
64. 3 nanobelts: structure and electric transport. Chem Mater 2008, 20:1527-1533.
65. 5 two-dimensional crystal and its derived one-dimensional nanoribbons: a computational exploration. J Phys Chem C 2011, 115:11983-11990.
66. 5(001): effects of vacancies, protonation, hydroxylation, and chlorination. Phys Rev B 2011, 83:045423.
67. 5 nanosheet cathodes: realizing ultrafast reversible lithium storage. Nanoscale 2013, 5:556-560.
68. 5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study. Phys Chem Chem Phys 2013, 15:8705-8709.
69. 5 on the dehydrogenation and hydrogenation in magnesium hydride: an ab initio study. Appl Phys Lett 2008, 92:163106.
70. Tang Q, Li Y, Zhou Z, Chen Y, Chen Z. Tuning electronic and magnetic properties of wurtzite ZnO nanosheets by surface hydrogenation. ACS Appl Mater Interfaces 2010, 2:2442-2447.
71. Chen Q, Wang J, Zhu L, Wang S, Ding F. Fluorination induced half metallicity in two-dimensional few zinc oxide layers. J Chem Phys 2010, 132:204703.
72. Tang Q, Cui Y, Li Y, Zhou Z, Chen Z. How do surface and edge effects alter the electronic properties of GaN nanoribbons? J Phys Chem C 2011, 115:1724-1731.
73. Wu W, Lu P, Zhang Z, Guo W. Electronic and magnetic properties and structural stability of BeO sheet and nanoribbons. ACS Appl Mater Interfaces 2011, 3:4787-4795.
74. 2. Adv Mater 2011, 23:4248-4253.
75. Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Gogotsi Y, Barsoum MW. Two-dimensional transition metal carbides. ACS Nano 2012, 6:1322-1331.
76. Naguib M, Halim J, Lu J, Cook KM, Hultman L, Gogotsi Y, Barsoum MW. New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries. J Am Chem Soc 2013, 135:15966-15969.
77. 2 (X = F, OH) monolayer. J Am Chem Soc 2012, 134:16909-16916.
78. Naguib M, Mochalin VN, Barsoum MW, Gogotsi Y. MXenes: a new family of two-dimensional materials. Adv Mater 2014, 26:992-1005.
79. Khazaei M, Arai M, Sasaki T, Chung C, Venkataramanan NS, Estili M, Sakka Y, Kawazoe Y. Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides. Adv Funct Mater 2013, 23:2185-2192.
80. Xie Y, Naguib M, Mochalin VN, Barsoum MW, Gogotsi Y, Yu X, Nam KW, Yang XQ, Kolesnikov AI, Kent PRC. Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides. J Am Chem Soc 2014, 136:6385-6394.
81. Mashtalir O, Naguib M, Mochalin VN, Dall'agnese Y, Heon M, Barsoum MW, Gogotsi Y. Intercalation and delamination of layered carbides and carbonitrides. Nat Commun 2013, 4:1716.
82. Lukatskaya MR, Mashtalir O, Ren CE, Dall'Agnese Y, Rozier P, Taberna PL, Naguib M, Simon P, Barsoum MW, Gogotsi Y. Cation intercalation and high volumetric capacitance of two-dimensional titanium carbide. Science 2013, 341:1502-1505.
83. Ghidiu M, Lukatskaya MR, Zhao MQ, Gogotsi Y, Barsoum MW. Conductive two-dimensional titanium carbide 'clay' with high volumetric capacitance. Nature 2014, 516:78-81.
84. 2 (X = OH, F) nanosheets for oxygen reduction reaction. Chem Commun 2013, 49:10112-10114.
85. Hu Q, Sun D, Wu Q, Wang H, Wang L, Liu B, Zhou A, He J. MXene: a new family of promising hydrogen storage medium. J Phys Chem A 2013, 117:14253-14260.
86. Halim J, Lukatskaya MR, Cook KM, Lu J, Smith CR, Näslund LÅ, May SJ, Hultman L, Gogotsi Y, Eklund P, et al. Transparent conductive two-dimensional titanium carbide epitaxial thin films. Chem Mater 2014, 26:2374-2381.
87. Peng Q, Guo J, Zhang Q, Xiang J, Liu B, Zhou A, Liu R, Tian Y. Unique lead adsorption behavior of activated hydroxyl group in two-dimensional titanium carbide. J Am Chem Soc 2014, 136:4113-4116.
88. 2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries. ACS Appl Mater Interfaces 2014, 6:11173-11179.
89. Ma ZN, Hu ZP, Zhao XD, Tang Q, Wu DH, Zhou Z, Zhang LX. Tunable band structures of heterostructured bilayers with transition metal dichalcogenide and MXene monolayer. J Phys Chem C 2014, 118:5593-5599.
90. Xie Y, Dall'Agnese Y, Naguib M, Gogotsi Y, Barsoum MW, Zhuang HL, Kent PRC. Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries. ACS Nano 2014, 8:9606-9615.
91. 2X. J Am Chem Soc 2015, 137:2715-2721.
92. Hoffmann R, Alder RW, Wilcox CF. Planar tetracoordinate carbon. J Am Chem Soc 1970, 92:4992-4993.
93. 2C single layers. Nanoscale 2012, 4:3032-3035.
94. 2C graphene as potential hydrogen storage medium. Appl Phys Lett 2011, 98:173101.
95. 2C sheet. J Solid State Chem 2012, 190:126-129.
96. 3 silicene and its one-dimensional derivatives: unusual nanomaterials with planar aromatic D6h six-membered silicon rings. J Phys Chem C 2014, 118:25825-25835.
97. 3 silicene: a promising high capacity anode material for lithium-ion batteries. J Phys Chem C 2014, 118:25836-25843.
98. Zhang S, Yan Z, Li Y, Chen Z, Zeng H. Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions. Angew Chem Int Ed 2015, 54:3112-3115.
99. Amo-Ochoa P, Welte L, Gonzalez-Prieto R, Sanz Miguel PJ, Gomez-Garcia CJ, Mateo-Marti E, Delgado S, Gomez-Herrero J, Zamora F. Single layers of a multifunctional laminar Cu(I, II) coordination polymer. Chem Commun 2010, 46:3262-3264.
100. Abel M, Clair S, Ourdjini O, Mossoyan M, Porte L. Single layer of polymeric Fe-phthalocyanine: an organometallic sheet on metal and thin insulating film. J Am Chem Soc 2011, 133:1203-1205.
101. Kambe T, Sakamoto R, Hoshiko K, Takada K, Miyachi M, Ryu JH, Sasaki S, Kim J, Nakazato K, Takata M, et al. π-Conjugated nickel bis(dithiolene) complex nanosheet. J Am Chem Soc 2013, 135:2462-2465.
102. n coordination polymer (CP): electronic and magnetic properties, and implication for molecular sensors. J Phys Chem C 2012, 116:4119-4125.
103. Zhou J, Sun Q. Magnetism of phthalocyanine-based organometallic single porous sheet. J Am Chem Soc 2011, 133:15113-15119.
104. 2 capture by transition metal ions embedded in phthalocyanine sheets. J Chem Phys 2012, 136:234703.
105. Deng Q, Zhao L, Gao X, Zhang M, Luo Y, Zhao Y. Single layer of polymeric cobalt phthalocyanine: promising low-cost and high-activity nanocatalysts for CO oxidation. Small 2013, 9:3506-3513.
106. Tang Q, Zhou Z. Electronic properties of π-conjugated nickel bis(dithiolene) network and its addition reactivity with ethylene. J Phys Chem C 2013, 117:14125-14129.
107. Wang ZF, Su N, Liu F. Prediction of a two-dimensional organic topological insulator. Nano Lett 2013, 13:2842-2845.
108. Zhou Q, Wang J, Chwee TS, Wu G, Wang X, Ye Q, Xu J, Yang SW. Topological insulators based on 2D shape-persistent organic ligand complexes. Nanoscale 2015, 7:727-735.