High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations

Journal of Physical Chemistry Letters

Volumn 6, Issue 21, 2015, Pages 4252-4258

  Jing, Yu ^a   Zhang, Xu ^a   Wu, Dihua ^a   Zhao, Xudong ^a   Zhou, Zhen ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

2D materials; carrier mobility; germanene; methyl; optical

Indexed keywords

ABSORPTION SPECTROSCOPY; CARRIER MOBILITY; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; ENERGY GAP; LIGHT ABSORPTION; MONOLAYERS; OPTICAL PROPERTIES;

COMPRESSIVE STRAIN; EXPERIMENTAL APPLICATION; GERMANENE; HIGH CARRIER MOBILITY; INTRINSIC ELECTRONICS; METHYL; OPTICAL; VISIBLE AND ULTRAVIOLET;

TENSILE STRAIN;

EID: 84946547627     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01848     Document Type: Article

References (49)

1. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191 10.1038/nmat1849
2. Rao, C. N. R.; Sood, A. K.; Subrahmanyam, K. S.; Govindaraj, A. Graphene: the New Two-Dimensional Nanomaterial Angew. Chem., Int. Ed. 2009, 48, 7752-7778 10.1002/anie.200901678
3. Allen, M. J.; Tung, V. C.; Kaner, R. B. Honeycomb Carbon: a Review of Graphene Chem. Rev. 2010, 110, 132-145 10.1021/cr900070d
4. Georgakilas, V.; Otyepka, M.; Bourlinos, A. B.; Chandra, V.; Kim, N.; Kemp, K. C.; Hobza, P.; Zboril, R.; Kim, K. S. Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications Chem. Rev. 2012, 112, 6156-6214 10.1021/cr3000412
5. Tang, Q.; Zhou, Z. Graphene-Analogous Low-Dimensional Materials Prog. Mater. Sci. 2013, 58, 1244-1315 10.1016/j.pmatsci.2013.04.003
6. Jing, Y.; Zhou, Z.; Cabrera, C. R.; Chen, Z. Graphene, Inorganic Graphene Analogs and Their Composites for Lithium Ion Batteries J. Mater. Chem. A 2014, 2, 12104-12122 10.1039/C4TA01033G
7. 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
8. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-Dimensional Gas of Massless Dirac Fermions in Graphene Nature 2005, 438, 197-200 10.1038/nature04233
9. Tang, Q.; Zhou, Z.; Chen, Z. F. Graphene Related Materials: Tuning Properties by Functionalization Nanoscale 2013, 5, 4541-4583 10.1039/c3nr33218g
10. Sofo, J. O.; Chaudhari, A. S.; Barber, G. D. Graphane: a Two-Dimensional Hydrocarbon Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 153401 10.1103/PhysRevB.75.153401
11. Cheng, S.-H.; Zou, K.; Okino, F.; Gutierrez, H. R.; Gupta, A.; Shen, N.; Eklund, P.; Sofo, J.; Zhu, J. Reversible Fluorination of Graphene: Evidence of a Two-Dimensional Wide Bandgap Semiconductor Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 205435 10.1103/PhysRevB.81.205435
12. Li, Y.; Li, F.; Chen, Z. Graphane/Fluorographene Bilayer: Considerable C-H⋯F-C Hydrogen Bonding and Effective Band Structure Engineering J. Am. Chem. Soc. 2012, 134, 11269-11275 10.1021/ja3040416
13. Tang, Q.; Zhou, Z.; Chen, Z. Innovation and Discovery of Graphene-Like Materials via DFT Computations WIREs Comput. Mol. Sci. 2015, 5, 360-379 10.1002/wcms.1224
14. 2 Monolayer via Molecular Charge Transfer J. Mater. Chem. A 2014, 2, 16892-16897 10.1039/C4TA03660C
15. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
16. Jing, Y.; Tang, Q.; He, P.; Zhou, Z.; Shen, P. Small Molecules Make Big Differences: Molecular Doping Effects on Electronic and Optical Properties of Phosphorene Nanotechnology 2015, 26, 095201 10.1088/0957-4484/26/9/095201
17. Ziletti, A.; Huang, S. M.; Coker, D. F.; Lin, H. Van Hove Singularity and Ferromagnetic Instability in Phosphorene Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 085423 10.1103/PhysRevB.92.085423
18. 2 Nanoribbons J. Am. Chem. Soc. 2014, 136, 6269-6275 10.1021/ja4109787
19. Qiao, J.; Kong, X.; Hu, Z. X.; Yang, F.; Ji, W. High-Mobility Transport Anisotropy and Linear Dichroism in Few-Layer BlackPhosphorus Nat. Commun. 2014, 5, 4475 10.1038/ncomms5475
20. Shao, Z.-G.; Ye, X.-S.; Yang, L.; Wang, C.-L. First-Principles Calculation of Intrinsic Carrier Mobility of Silicene J. Appl. Phys. 2013, 114, 093712 10.1063/1.4820526
21. Houssa, M.; Pourtois, G.; Afanas'ev, V.; Stesmans, A. Electronic Properties of Two-Dimensional Hexagonal Germanium Appl. Phys. Lett. 2010, 96, 082111 10.1063/1.3332588
22. Liu, C.-C.; Feng, W.; Yao, Y. Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium Phys. Rev. Lett. 2011, 107, 076802 10.1103/PhysRevLett.107.076802
23. Matthes, L.; Pulci, O.; Bechstedt, F. Massive Dirac Quasiparticles in the Optical Absorbance of Graphene, Silicene, Germanene, and Tinene J. Phys.: Condens. Matter 2013, 25, 395305 10.1088/0953-8984/25/39/395305
24. Ye, X.-S.; Shao, Z.-G.; Zhao, H.; Yang, L.; Wang, C.-L. Intrinsic Carrier Mobility of Germanene is Larger than Graphene's: First-Principle Calculations RSC Adv. 2014, 4, 21216-21220 10.1039/C4RA01802H
25. Ni, Z.; Liu, Q.; Tang, K.; Zheng, J.; Zhou, J.; Qin, R.; Gao, Z.; Yu, D.; Lu, J. Tunable Bandgap in Silicene and Germanene Nano Lett. 2012, 12, 113-118 10.1021/nl203065e
26. Seixas, L.; Padilha, J. E.; Fazzio, A. Quantum Spin Hall Effect on Germanene Nanorod Embedded in Completely Hydrogenated Germanene Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 195403 10.1103/PhysRevB.89.195403
27. Bianco, E.; Butler, S.; Jiang, S.; Restrepo, O. D.; Windl, W.; Goldberger, J. E. Stability and Exfoliation of Germanane: a Germanium Graphane Analogue ACS Nano 2013, 7, 4414-4421 10.1021/nn4009406
28. Koski, K. J.; Cui, Y. The New Skinny in Two-Dimensional Nanomaterials ACS Nano 2013, 7, 3739-3743 10.1021/nn4022422
29. Ghosh, R. K.; Brahma, M.; Mahapatra, S. Germanane: a Low Effective Mass and High Bandgap 2-D Channel Material for Future FETs IEEE Trans. Electron Devices 2014, 61, 2309-2315 10.1109/TED.2014.2325136
30. Low, K. L.; Huang, W.; Yeo, Y.; Liang, G. Ballistic Transport Performance of Silicane and Germanane Transistors IEEE Trans. Electron Devices 2014, 61, 1590-1598 10.1109/TED.2014.2313065
31. Jiang, S.; Butler, S.; Bianco, E.; Restrepo, O. D.; Windl, W.; Goldberger, J. E. Improving the Stability and Optical Properties of Germanane via One-Step Covalent Methyl-Termination Nat. Commun. 2014, 5, 3389 10.1038/ncomms4389
32. 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
33. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
34. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
35. Perdew, J. P.; Burke, L.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
36. 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
37. Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional J. Chem. Phys. 2005, 123, 174101 10.1063/1.2085170
38. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-Principles Simulation: Ideas, Illustrations and the CASTEP Code J. Phys.: Condens. Matter 2002, 14, 2717-2744 10.1088/0953-8984/14/11/301
39. Bardeen, J.; Shockley, W. Deformation Potentials and Mobilities in Non-Polarcrystals Phys. Rev. 1950, 80, 72-80 10.1103/PhysRev.80.72
40. 2 (MXene) Monolayer and Nanoribbons Nanoscale 2015, 7, 16020-16025 10.1039/C5NR04717J
41. Long, M.; Tang, L.; Wang, D.; Li, Y.; Shuai, Z. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions ACS Nano 2011, 5, 2593-2600 10.1021/nn102472s
42. 2N J. Phys. Chem. Lett. 2014, 5, 4073-4077 10.1021/jz502006z
43. Gajdoš, M.; Hummer, K.; Kresse, G.; Furthmüller, J.; Bechstedt, F. Linear Optical Properties in the Projector-Augmented Wave Methodology Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 045112 10.1103/PhysRevB.73.045112
44. Koenig, S. P.; Doganov, R. A.; Schmidt, H.; Castro Neto, A. H.; Özyilmaz, B. Electric Field Effect in Ultrathin Black Phosphorus Appl. Phys. Lett. 2014, 104, 103106 10.1063/1.4868132
45. Ohta, T.; Bostwick, A.; McChesney, J. L.; Seyller, T.; Horn, K.; Rotenberg, E. Interlayer Interaction and Electronic Screening in Multilayer Graphene Investigated with Angle-Resolved Photoemission Spectroscopy Phys. Rev. Lett. 2007, 98, 206802 10.1103/PhysRevLett.98.206802
46. 2 by Vertical Electric Field: a First-Principles Investigation J. Phys. Chem. C 2012, 116, 21556-21562 10.1021/jp307124d
47. 2 as Predicted by Screened Hybrid Density Functional Theory Appl. Phys. Lett. 2011, 99, 261908 10.1063/1.3672219
48. 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
49. Liu, Z.; Liu, J. Z.; Cheng, Y.; Li, Z.; Wang, L.; Zheng, Q. Interlayer Binding Energy of Graphite: a Mesoscopic Determination from Deformation Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 205418 10.1103/PhysRevB.85.205418