Phonon properties, thermal expansion, and thermomechanics of silicene and germanene

Physical Review B - Condensed Matter and Materials Physics

Volumn 91, Issue 20, 2015, Pages

  Huang, Liang Feng ^a,b   Gong, Peng Lai ^a   Zeng, Zhi ^a,c  

^a INSTITUTE OF SOLID STATE PHYSICS   (China)

^b Northwestern University   (United States)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84930216608     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.91.205433     Document Type: Article

References (54)

1. K. Takeda and K. Shiraishi, Theoretical possibility of stage corrugation in Si and Ge analogs of graphite, Phys. Rev. B 50, 14916 (1994). PRBMDO 1098-0121 10.1103/PhysRevB.50.14916
2. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Electric field effect in atomically thin carbon films, Science 306, 666 (2004). SCIEAS 0036-8075 10.1126/science.1102896
3. A. K. Geim, Nobel lecture: Random walk to graphene, Rev. Mod. Phys. 83, 851 (2011). RMPHAT 0034-6861 10.1103/RevModPhys.83.851
4. V. Singh, D. Joung, L. Zhai, S. Das, S. I. Khondaker, and S. Seal, Graphene based materials: Past, present and future, Prog. Mater. Sci. 56, 1178 (2011). PRMSAQ 0079-6425 10.1016/j.pmatsci.2011.03.003
5. A. K. Geim and K. S. Novoselov, The rise of graphene, Nat. Mater. 6, 183 (2007). 1476-1122 10.1038/nmat1849
6. L. F. Huang, T. F. Cao, P. L. Gong, Z. Zeng, and C. Zhang, Tuning the adatom-surface and interadatom interactions in hydrogenated graphene by charge doping, Phys. Rev. B 86, 125433 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.125433
7. M. Xu, T. Liang, M. Shi, and H. Chen, Graphene-like two-dimensional materials, Chem. Rev. 113, 3766 (2013). CHREAY 0009-2665 10.1021/cr300263a
8. D. Jose and A. Datta, Structures and chemical properties of silicene: Unlike graphene, Acc. Chem. Res. 47, 593 (2014). ACHRE4 0001-4842 10.1021/ar400180e
9. S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin, and S. Ciraci, Two- and one-dimensional honeycomb structures of silicon and germanium, Phys. Rev. Lett. 102, 236804 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.236804
10. H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger, and S. Ciraci, Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations, Phys. Rev. B 80, 155453 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.155453
11. C. C. Liu, W. Feng, and Y. Yao, Quantum spin hall effect in silicene and two-dimensional germanium, Phys. Rev. Lett. 107, 076802 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.076802
12. M. Ezawa, Valley-polarized metals and quantum anomalous hall effect in silicene, Phys. Rev. Lett. 109, 055502 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.055502
13. W. F. Tsai, C. Y. Huang, T.-R. Chang, H. Lin, H.-T. Jeng, and A. Bansil, Gated silicene as a tunable source of nearly 100% spin-polarized electrons, Nat. Commun. 4, 1500 (2013). 2041-1723 10.1038/ncomms2525
14. N. D. Drummond, V. Zólyomi, and V. I. Fal'ko, Electrically tunable band gap in silicene, Phys. Rev. B 85, 075423 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.075423
15. Z. Ni, Q. Liu, K. Tang, J. Zheng, J. Zhou, R. Qin, Z. Gao, D. Yu, and J. Lu, Tunable bandgap in silicene and germanene, Nano Lett. 12, 113 (2012). NALEFD 1530-6984 10.1021/nl203065e
16. H. Pan, Z. Li, C.-C. Liu, G. Zhu, Z. Qiao, and Y. Yao, Valley-polarized quantum anomalous hall effect in silicene, Phys. Rev. Lett. 112, 106802 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.106802
17. X. Li, J. T. Mullen, Z. Jin, K. M. Borysenko, M. Buongiorno Nardelli, and K. W. Kim, Intrinsic electrical transport properties of monolayer silicene and (Equation presented) from first principles, Phys. Rev. B 87, 115418 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.115418
18. B. Lalmi, H. Oughaddou, H. Enriquez, A. Kara, S. Vizzini, B. Ealet, and B. Aufray, Epitaxial growth of a silicene sheet, Appl. Phys. Lett. 97, 223109 (2010). APPLAB 0003-6951 10.1063/1.3524215
19. P. Vogt, P. De Padova, C. Quaresima, J. Avila, E. Frantzeskakis, M. C. Asensio, A. Resta, B. Ealet, and G. Le Lay, Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon, Phys. Rev. Lett. 108, 155501 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.155501
20. A. Kara, H. Enriquez, A. P. Seitsonen, L. C. Lew Yan Voon, S. Vizzini, B. Aufray, and H. Oughaddou, A review on silicene-New candidate for electronics, Surf. Sci. Rep. 67, 1 (2012). SSREDI 0167-5729 10.1016/j.surfrep.2011.10.001
21. L. Meng, Y. Wang, L. Zhang, S. Du, R. Wu, L. Li, Y. Zhang, G. Li, H. Zhou, W. A. Hofer, Buckled silicene formation on Ir(111), Nano Lett. 13, 685 (2013). NALEFD 1530-6984 10.1021/nl304347w
22. A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, and Y. Yamada-Takamura, Experimental evidence for epitaxial silicene on diboride thin film, Phys. Rev. Lett. 108, 245501 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.245501
23. L. Tao, E. Cinquanta, D. Chiappe, C. Grazianetti, M. Fanciulli, M. Dubey, A. Molle, and D. Akinwande, Silicene field-effect transistors operating at room temperature, Nat. Nanotechnol. 10, 227 (2015). 1748-3387 10.1038/nnano.2014.325
24. M. Houssa, E. Scalise, K. Sankaran, G. Pourtois, V. V. Afanas'ev, and A. Stesmans, Electronic properties of hydrogenated silicene and germanene, Appl. Phys. Lett. 98, 223107 (2011). APPLAB 0003-6951 10.1063/1.3595682
25. F.-B. Zheng and C.-W. Zhang, The electronic and magnetic properties of functionalized silicene: A first-principles study, Nanoscale Res. Lett. 7, 422 (2012). 1556-276X 10.1186/1556-276X-7-422
26. N. Gao, W. T. Zheng, and Q. Jiang, Density functional theory calculations for two-dimensional silicene with halogen functionalization, Phys. Chem. Chem. Phys. 14, 257 (2012). PPCPFQ 1463-9076 10.1039/C1CP22719J
27. Y. Ding and Y. Wang, Electronic structures of silicene fluoride and hydride, Appl. Phys. Lett. 100, 083102 (2012). APPLAB 0003-6951 10.1063/1.3688035
28. S. Trivedi, A. Srivastava, and R. Kurchania, Silicene and germanene: A first principle study of electronic structure and effect of hydrogenation-passivation, J. Comput. Theor. Nanosci. 11, 781 (2014). 1546-1955 10.1166/jctn.2014.3428
29. B. van den Broek, M. Houssa, E. Scalise, G. Pourtois, V. V. Afanas'ev, and A. Stesmans, First-principles electronic functionalization of silicene and germanene by adatom chemisorption, Appl. Surf. Sci. 291, 104 (2014). ASUSEE 0169-4332 10.1016/j.apsusc.2013.09.032
30. E. Bianco, S. Butler, S. Jiang, O. D. Restrepo, W. Windl, and J. E. Goldberger, Stability and exfoliation of germanene: A germanium graphane analogue, ACS Nano 7, 4414 (2013). 1936-0851 10.1021/nn4009406
31. C.-L. Lin, R. Arafune, K. Kawahara, M. Kanno, N. Tsukahara, E. Minamitani, Y. Kim, M. Kawai, and N. Takagi, Substrate-induced symmetry breaking in silicene, Phys. Rev. Lett. 110, 076801 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.076801
32. L. Chen, H. Li, B. Feng, Z. Ding, J. Qiu, P. Cheng, K. Wu, and S. Meng, Spontaneous symmetry breaking and dynamic phase transition in monolayer silicene, Phys. Rev. Lett. 110, 085504 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.085504
33. A. Acun, B. Poelsema, H. J. W. Zandvliet, and R. van Gastel, The instability of silicene on Ag(111), Appl. Phys. Lett. 103, 263119 (2013). APPLAB 0003-6951 10.1063/1.4860964
34. S. Cahangirov, M. Audiffred, P. Tang, A. Iacomino, W. Duan, G. Merino, and A. Rubio, Electronic structure of silicene on Ag(111): Strong hybridization effects, Phys. Rev. B 88, 035432 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.035432
35. Y. Yuan, R. Quhe, J. Zheng, Y. Wang, Z. Ni, J. Shi, and J. Lu, Strong band hybridization between silicene and Ag(111) substrate, Physica E 58, 38 (2014). PELNFM 1386-9477 10.1016/j.physe.2013.11.016
36. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001). RMPHAT 0034-6861 10.1103/RevModPhys.73.515
37. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
38. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B 41, 7892 (R) (1990). PRBMDO 1098-0121 10.1103/PhysRevB.41.7892
39. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46, 6671 (1992). PRBMDO 1098-0121 10.1103/PhysRevB.46.6671
40. H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13, 5188 (1976). 1098-0121 10.1103/PhysRevB.13.5188
41. L. F. Huang and Z. Zeng, Lattice dynamics and disorder-induced contraction in functionalized graphene, J. Appl. Phys. 113, 083524 (2013). JAPIAU 0021-8979 10.1063/1.4793790
42. L. F. Huang, P. L. Gong, and Z. Zeng, Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer (Equation presented), Phys. Rev. B 90, 045409 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.045409
43. Y. Wang, J. J. Wang, H. Zhang, V. R. Manga, S. L. Shang, L.-Q. Chen, and Z.-K. Liu, A first-principles approach to finite temperature elastic constants, J. Phys. Condens. Matter 22, 225404 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/22/225404
44. H. Enriquez, S. Vizzini, A. Kara, B. Lalmi, and H. Oughaddou, Silicene structures on silver surfaces, J. Phys. Condens. Matter 24, 314211 (2012). JCOMEL 0953-8984 10.1088/0953-8984/24/31/314211
45. A. van de Walle and G. Ceder, The effect of lattice vibrations on substitutional alloy thermodynamics, Rev. Mod. Phys. 74, 11 (2002). RMPHAT 0034-6861 10.1103/RevModPhys.74.11
46. K. V. Zakharchenko, M. I. Katsnelson, and A. Fasolino, Finite temperature lattice properties of graphene beyond the quasiharmonic approximation, Phys. Rev. Lett. 102, 046808 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.046808
47. L. F. Huang, T. F. Cao, P. L. Gong, and Z. Zeng, Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene, Solid State Commun. 190, 5 (2014). SSCOA4 0038-1098 10.1016/j.ssc.2014.04.002
48. B. Fultz, Vibrational thermodynamics of materials, Prog. Mater. Sci. 55, 247 (2010). PRMSAQ 0079-6425 10.1016/j.pmatsci.2009.05.002
49. N. Mounet and N. Marzari, First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives, Phys. Rev. B 71, 205214 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.205214
50. C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, Theory of the thermal expansion of Si and diamond, Phys. Rev. B 43, 5024 (1991). PRBMDO 1098-0121 10.1103/PhysRevB.43.5024
51. S. Wei, C. Li, and M. Y. Chou, Ab initio calculation of thermodynamic properties of silicon, Phys. Rev. B 50, 14587 (1994). PRBMDO 1098-0121 10.1103/PhysRevB.50.14587
52. N. Gao, J. C. Li, and Q. Jiang, Bandgap opening in silicene: Effect of substrates, Chem. Phys. Lett. 592, 222 (2014). CHPLBC 0009-2614 10.1016/j.cplett.2013.12.036
53. H. Liu, J. Gao, and J. Zhao, Silicene on substrates: A way to preserve or tune its electronic properties, J. Phys. Chem. C 117, 10353 (2013). 1932-7447 10.1021/jp311836m
54. Y. Cai, C. P. Chuu, C. M. Wei, and M. Y. Chou, Stability and electronic properties of two-dimensional silicene and germanene on graphene, Phys. Rev. B 88, 245408 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.245408