Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material

Nano Letters

Volumn 16, Issue 5, 2016, Pages 2975-2980

  Schusteritsch, Georg ^a,b   Uhrin, Martin ^a,c   Pickard, Chris J ^a,b,d  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c EPFL   (Switzerland)

^d TOHOKU UNIVERSITY   (Japan)

Author keywords

band gap; density functional theory; mobility; phosphorene; single layered phosphorus; Violet Hittorf's phosphorus

Indexed keywords

BINDING ENERGY; CALCULATIONS; CARRIER MOBILITY; ENERGY GAP; HOLE MOBILITY; OPTOELECTRONIC DEVICES; PHOSPHORUS; WIDE BAND GAP SEMICONDUCTORS;

BULK STRUCTURE; DIRECT BAND GAP; ENERGETIC COSTS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FUTURE APPLICATIONS; HIGH-FREQUENCY ELECTRONICS; PHOSPHORENE; TWO-DIMENSIONAL MATERIALS;

DENSITY FUNCTIONAL THEORY;

EID: 84974824401     PISSN: 15306984     EISSN: 15306992     Source Type: Journal    
DOI: 10.1021/acs.nanolett.5b05068     Document Type: Article

References (42)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A.; Novoselov, A. K.; Geim, S. V.; Morozov, D.; Jiang, Y.; Zhang, S. V.; Dubonos, I. V.; Grigorieva, a. F. Using Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669 10.1126/science.1102896
2. Morozov, S. V.; Novoselov, K. S.; Katsnelson, M. I.; Schedin, F.; Elias, D. C.; Jaszczak, J. a.; Geim, a. K. Giant intrinsic carrier mobilities in graphene and its bilayer Phys. Rev. Lett. 2008, 100, 11-14 10.1103/PhysRevLett.100.016602
3. Schwierz, F. Graphene transistors Nat. Nanotechnol. 2010, 5, 487-496 10.1038/nnano.2010.89
4. Radisavljevic, B.; Radenovic, A.; Brivio, J.; Giacometti, V.; Kis, A. Single-layer MoS2 transistors Nat. Nanotechnol. 2011, 6, 147-50 10.1038/nnano.2010.279
5. Chuang, H.-j.; Tan, X.; Ghimire, N. J.; Perera, M. M.; Chamlagain, B.; Cheng, M. M.-c.; Yan, J.; Mandrus, D.; Tománek, D.; Zhou, Z. High mobility WSe2 p- and n-type field-effect transistors contacted by highly doped graphene for low-resistance contacts Nano Lett. 2014, 14, 3594-601 10.1021/nl501275p
6. Fiori, G.; Bonaccorso, F.; Iannaccone, G.; Palacios, T.; Neumaier, D.; Seabaugh, A.; Banerjee, S. K.; Colombo, L. Electronics based on two-dimensional materials Nat. Nanotechnol. 2014, 9, 768-779 10.1038/nnano.2014.207
7. Xia, F.; Wang, H.; Xiao, D.; Dubey, M.; Ramasubramaniam, A. Two-dimensional material nanophotonics Nat. Photonics 2014, 8, 899-907 10.1038/nphoton.2014.271
8. Akinwande, D.; Petrone, N.; Hone, J. Two-dimensional flexible nanoelectronics Nat. Commun. 2014, 5, 5678 10.1038/ncomms6678
9. Qiao, J.; Kong, X.; 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
10. Liu, H.; Neal, A. T.; Zhu, Z.; Luo, Z.; Xu, X.; Tománek, D.; Ye, P. D. Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility ACS Nano 2014, 8, 4033-4041 10.1021/nn501226z
11. Li, L.; Yu, Y.; Ye, G. J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X. H.; Zhang, Y. Black phosphorus field-effect transistors Nat. Nanotechnol. 2014, 9, 372-7 10.1038/nnano.2014.35
12. Bachhuber, F.; von Appen, J.; Dronskowski, R.; Schmidt, P.; Nilges, T.; Pfitzner, A.; Weihrich, R. The extended stability range of phosphorus allotropes Angew. Chem., Int. Ed. 2014, 53, 11629-33 10.1002/anie.201404147
13. Jamieson, J. C. Crystal Structures Adopted by Black Phosphorus at High Pressures Science 1963, 139, 1291-1292 10.1126/science.139.3561.1291
14. Zhu, Z.; Tománek, D. Semiconducting Layered Blue Phosphorus: A Computational Study Phys. Rev. Lett. 2014, 112, 176802 10.1103/PhysRevLett.112.176802
15. van Wazer, J. R. Phosphorus and its compounds; Interscience Publishers, Inc.: New York, 1958.
16. Stephenson, C. C.; Potter, R. L.; Maple, T. G.; Morrow, J. C. The thermodynamic properties of elementary phosphorus The heat capacities of two crystalline modifications of red phosphorus, of α and β white phosphorus, and of black phosphorus from 15 to 300 K J. Chem. Thermodyn. 1969, 1, 59-76 10.1016/0021-9614(69)90037-8
17. Thurn, H.; Krebs, H. Über Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen Phosphors Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1969, 25, 125-135 10.1107/S0567740869001853
18. Ruck, M.; Hoppe, D.; Wahl, B.; Simon, P.; Wang, Y.; Seifert, G. Fibrous red phosphorus Angew. Chem., Int. Ed. 2005, 44, 7616-9 10.1002/anie.200503017
19. Zhang, W.; Huang, Z. Two dimensional semiconductors with possible high room temperature mobility arXiv: 1403.3872 2014, 7, 1731-1737
20. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. First principles methods using CASTEP Z. Kristallogr.-Cryst. Mater. 2005, 220, 567-570 10.1524/zkri.220.5.567.65075
21. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
22. Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005 10.1103/PhysRevLett.102.073005
23. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
24. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: ?Hybrid functionals based on a screened Coulomb potential? J. Chem. Phys. 2003, 118, 8207 10.1063/1.1564060
25. J. Chem. Phys. 2006, 124, 219906. 10.1063/1.2204597
26. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
27. Lejaeghere, K. et al. Reproducibility in density-functional theory calculations of solids Science 2016, 351, 1-11 10.1126/science.aad3000
28. Xi, J.; Long, M.; Tang, L.; Wang, D.; Shuai, Z. First-principles prediction of charge mobility in carbon and organic nanomaterials Nanoscale 2012, 4, 4348-69 10.1039/c2nr30585b
29. Fiori, G.; Iannaccone, G. Multiscale modeling for graphene-based nanoscale transistors Proc. IEEE 2013, 101, 1653-1669 10.1109/JPROC.2013.2259451
30. Chen, L.; Wang, L.; Shuai, Z.; Beljonne, D. Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene J. Phys. Chem. Lett. 2013, 4, 2158-2165 10.1021/jz4010174
31. Bruzzone, S.; Fiori, G. Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride Appl. Phys. Lett. 2011, 99, 222108 10.1063/1.3665183
32. Morgan Stewart, H.; Shevlin, S. a.; Catlow, C. R. a.; Guo, Z. X. Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge Nano Lett. 2015, 15, 2006-10 10.1021/nl504861w
33. Fei, R.; Yang, L. Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus Nano Lett. 2014, 14, 2884-9 10.1021/nl500935z
34. Bardeen, J.; Shockley, W. Deformation potentials and mobilities in non-polar crystals Phys. Rev. 1950, 80, 72-80 10.1103/PhysRev.80.72
35. Sansone, G.; Maschio, L.; Usvyat, D.; Schütz, M.; Karttunen, A. Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach J. Phys. Chem. Lett. 2016, 7, 131-136 10.1021/acs.jpclett.5b02174
36. Spanu, L.; Sorella, S.; Galli, G. Nature and Strength of Interlayer Binding in Graphite Phys. Rev. Lett. 2009, 103, 1-4 10.1103/PhysRevLett.103.196401
37. Wang, W.; Dai, S.; Li, X.; Yang, J.; Srolovitz, D. J.; Zheng, Q. Measurement of the cleavage energy of graphite Nat. Commun. 2015, 6, 7853 10.1038/ncomms8853
38. Karttunen, A. J.; Linnolahti, M.; Pakkanen, T. a. Icosahedral and ring-shaped allotropes of phosphorus Chem.-Eur. J. 2007, 13, 5232-7 10.1002/chem.200601572
39. Warschauer, D. Electrical and optical properties of crystalline black phosphorus J. Appl. Phys. 1963, 34, 1853-1860 10.1063/1.1729699
40. Maruyama, Y.; Suzuki, S.; Kobayashi, K.; Tanuma, S. Synthesis and some properties of black phosphorus single crystals Physica B+C 1981, 105, 99-102 10.1016/0378-4363(81)90223-0
41. Akahama, Y.; Endo, S.; Narita, S. i. J. Phys. Soc. Jpn. 1983, 52, 2148-2155 10.1143/JPSJ.52.2148
42. Bondi, A. van der Waals Volumes and Radii J. Phys. Chem. 1964, 68, 441-451 10.1021/j100785a001