Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures

Journal of Physical Chemistry Letters

Volumn 7, Issue 19, 2016, Pages 3752-3759

  Cherukara, Mathew J ^a   Narayanan, Badri ^a   Kinaci, Alper ^a   Sasikumar, Kiran ^a   Gray, Stephen K ^a,b   Chan, Maria K Y ^a,b   Sankaranarayanan, Subramanian K R S ^a,b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHENE; MOLECULAR DYNAMICS; NANOSTRUCTURES; TEMPERATURE DISTRIBUTION;

BOND-ORDER POTENTIAL; LOW THERMAL CONDUCTIVITY; LOW-DIMENSIONAL HETEROSTRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; TEMPERATURE DEPENDENCE; TEMPERATURE-DEPENDENT THERMAL CONDUCTIVITY; THERMAL AND MECHANICAL PROPERTIES; THERMAL MANAGEMENT APPLICATIONS;

THERMAL CONDUCTIVITY;

EID: 84990045013     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b01562     Document Type: Article

References (60)

1. Xu, L.-C.; Wang, R.-Z.; Miao, M.-S.; Wei, X.-L.; Chen, Y.-P.; Yan, H.; Lau, W.-M.; Liu, L.-M.; Ma, Y.-M. Two Dimensional Dirac Carbon Allotropes from Graphene Nanoscale 2014, 6, 1113-1118 10.1039/C3NR04463G
2. Tao, L.; Cinquanta, E.; Chiappe, D.; Grazianetti, C.; Fanciulli, M.; Dubey, M.; Molle, A.; Akinwande, D. Silicene Field-Effect Transistors Operating at Room Temperature Nat. Nanotechnol. 2015, 10, 227-231 10.1038/nnano.2014.325
3. Song, L.; Ci, L.; Lu, H.; Sorokin, P. B.; Jin, C.; Ni, J.; Kvashnin, A. G.; Kvashnin, D. G.; Lou, J.; Yakobson, B. I. et al. Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers Nano Lett. 2010, 10, 3209-3215 10.1021/nl1022139
4. 2 Nanosheets and Their Sensing Applications Nanoscale 2015, 7 (2) 19358-19376 10.1039/C5NR06144J
5. Mannix, A. J.; Zhou, X.-F.; Kiraly, B.; Wood, J. D.; Alducin, D.; Myers, B. D.; Liu, X.; Fisher, B. L.; Santiago, U.; Guest, J. R. et al. Synthesis of Borophenes: Anisotropic, Two-Dimensional Boron Polymorphs Science 2015, 350, 1513-1516 10.1126/science.aad1080
6. Ornes, S. Beyond Graphene Proc. Natl. Acad. Sci. U. S. A. 2015, 112, 13128-13130 10.1073/pnas.1515378112
7. Balendhran, S.; Walia, S.; Nili, H.; Sriram, S.; Bhaskaran, M. Elemental Analogues of Graphene: Silicene, Germanene, Stanene, and Phosphorene Small 2015, 11, 640-652 10.1002/smll.201402041
8. Li, L.; Lu, S. Z.; Pan, J.; Qin, Z.; Wang, Y. Q.; Wang, Y.; Cao, G. Y.; Du, S.; Gao, H. J. Buckled Germanene Formation on Pt(111) Adv. Mater. 2014, 26, 4820-4824 10.1002/adma.201400909
9. Zhu, F.; Chen, W.; Xu, Y.; Gao, C.; Guan, D.; Liu, C.; Qian, D.; Zhang, S.-C.; Jia, J. Epitaxial Growth of Two-Dimensional Stanene Nat. Mater. 2015, 14, 1020-1025 10.1038/nmat4384
10. Rivero, P.; Yan, J.-A.; García-Suárez, V. M.; Ferrer, J.; Barraza-Lopez, S. Stability and Properties of High-Buckled Two-Dimensional Tin and Lead Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 241408 10.1103/PhysRevB.90.241408
11. Wang, D.; Chen, L.; Wang, X.; Cui, G.; Zhang, P. The Effect of Substrate and External Strain on Electronic Structures of Stanene Film Phys. Chem. Chem. Phys. 2015, 17, 26979-26987 10.1039/C5CP04322K
12. Xu, Y.; Yan, B.; Zhang, H.-J.; Wang, J.; Xu, G.; Tang, P.; Duan, W.; Zhang, S.-C. Large-Gap Quantum Spin Hall Insulators in Tin Films Phys. Rev. Lett. 2013, 111, 136804 10.1103/PhysRevLett.111.136804
13. Wang, J.; Xu, Y.; Zhang, S.-C. Two-Dimensional Time-Reversal-Invariant Topological Superconductivity in a Doped Quantum Spin-Hall Insulator Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 54503 10.1103/PhysRevB.90.054503
14. Wu, S.-C.; Shan, G.; Yan, B. Prediction of Near-Room-Temperature Quantum Anomalous Hall Effect on Honeycomb Materials Phys. Rev. Lett. 2014, 113, 256401 10.1103/PhysRevLett.113.256401
15. Xu, Y.; Gan, Z.; Zhang, S.-C. Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators Phys. Rev. Lett. 2014, 112, 226801 10.1103/PhysRevLett.112.226801
16. Zhao, L.-D.; Lo, S.-H.; Zhang, Y.; Sun, H.; Tan, G.; Uher, C.; Wolverton, C.; Dravid, V. P.; Kanatzidis, M. G. Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in SnSe Crystals Nature 2014, 508, 373-377 10.1038/nature13184
17. Zhao, L.; Tan, G.; Hao, S.; He, J.; Pei, Y.; Chi, H.; Wang, S.; Gong, H.; Xu, V. P.; Dravid, C. et al. Ultrahigh Power Factor and Thermoelectric Performance in Hole-Doped Single-Crystal SnSe Science 2016, 141, 6269 10.1126/science.aad3749
18. Peng, B.; Zhang, H.; Shao, H.; Xu, Y.; Zhang, X.; Zhu, H. Low Lattice Thermal Conductivity of Stanene Sci. Rep. 2016, 6, 20225 10.1038/srep20225
19. Kuang, Y.; Lindsay, L.; Shi, S.; Zheng, G.-P. Tensile Strains Give Rise to Strong Size Effects for Thermal Conductivities of Silicene, Germanene and Stanene Nanoscale 2016, 8, 3760-3767 10.1039/C5NR08231E
20. Cherukara, M. J.; Vishnu, K.; Strachan, A. Role of Nanostructure on Reaction and Transport in Ni/Al Intermolecular Reactive Composites Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 075470 10.1103/PhysRevB.86.075470
21. Cherukara, M. J.; Germann, T. C.; Kober, E. M.; Strachan, A. Shock Loading of Granular Ni/Al Composites. Part 2: Shock-Induced Chemistry J. Phys. Chem. C 2016, 120, 6804-6813 10.1021/acs.jpcc.5b11528
22. Selli, D.; Boulfelfel, S. E.; Schapotschnikow, P.; Donadio, D.; Leoni, S. Hierarchical Thermoelectrics: Crystal Grain Boundaries as Scalable Phonon Scatterers Nanoscale 2016, 8, 3729-3738 10.1039/C5NR05279C
23. Liu, S.; Zhou, X.; Wu, W.; Zhu, X.; Duan, Y.; Li, H.; Wang, X. Molecular Dynamics Study on the Nucleation of Al-Si Melts on Sheet Substrates at the Nanoscale Nanoscale 2016, 8, 4520-4528 10.1039/C5NR06097D
24. Xu, Z.; Zhang, S.; Weber, J. K.; Luan, B.; Zhou, R.; Li, J. Sequential Protein Unfolding through a Carbon Nanotube Pore Nanoscale 2016, 8, 12143-12151 10.1039/C6NR00410E
25. Wingert, M. C.; Chen, Z. C. Y.; Dechaumphai, E.; Moon, J.; Kim, J.-H.; Xiang, J.; Chen, R. Thermal Conductivity of Ge and Ge-Si Core-Shell Nanowires in the Phonon Confinement Regime Nano Lett. 2011, 11, 5507-5513 10.1021/nl203356h
26. Donadio, D.; Galli, G. Temperature Dependence of the Thermal Conductivity of Thin Silicon Nanowires Nano Lett. 2010, 10, 847-851 10.1021/nl903268y
27. Hong, Y.; Zhang, J.; Huang, X.; Zeng, X. C. Thermal Conductivity of Phosphorene Nanoribbon: A Comparative Study with Graphene Nanoscale 2015, 7, 18716-18724 10.1039/C5NR03577E
28. Jaramillo-Botero, A.; Naserifar, S.; Goddard, W. A., III General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide J. Chem. Theory Comput. 2014, 10, 1426-1439 10.1021/ct5001044
29. Nelder, J. A.; Mead, R. A Simplex Method for Function Minimization Comput. J. 1965, 7 (4) 308-313 10.1093/comjnl/7.4.308
30. 2 nanoclusters via first principles-based variable charge force field J. Mater. Chem. A 2015, 3, 18970-18982 10.1039/C5TA04678E
31. Narayanan, B.; Sasikumar, K.; Mei, Z.-G.; Kinaci, A.; Sen, F. G.; Davis, M. J.; Gray, S. K.; Chan, M. K. Y.; Sankaranarayanan, S. K. R. S. Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization J. Phys. Chem. C 2016, 120, 17475-17483 10.1021/acs.jpcc.6b05296
32. Narayanan, B.; Kinaci, A.; Sen, F. G.; Davis, M. J.; Gray, S. K.; Chan, M. K. Y.; Sankaranarayanan, S. K. R. S. Describing the Diverse Geometries of Gold from Nanoclusters to Bulk-A First-Principles-Based Hybrid Bond-Order Potential J. Phys. Chem. C 2016, 120, 13787-13800 10.1021/acs.jpcc.6b02934
33. Tersoff, J. New Empirical Approach for the Structure and Energy of Covalent Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 6991-7000 10.1103/PhysRevB.37.6991
34. Tersoff, J. Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon Phys. Rev. Lett. 1988, 61, 2879-2882 10.1103/PhysRevLett.61.2879
35. Plimpton, S. J.; Thompson, A. P. Computational Aspects of Many-Body Potentials MRS Bull. 2012, 37, 513-521 10.1557/mrs.2012.96
36. Lindsay, L.; Broido, D. A. Optimized Tersoff and Brenner Empirical Potential Parameters for Lattice Dynamics and Phonon Thermal Transport in Carbon Nanotubes and Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 205441 10.1103/PhysRevB.81.205441
37. Sevik, C.; Kinaci, A.; Haskins, J. B.; Çaǧln, T. Characterization of Thermal Transport in Low-Dimensional Boron Nitride Nanostructures Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 85409 10.1103/PhysRevB.84.085409
38. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
39. Cahangirov, S.; Topsakal, M.; Akturk, E.; Sahin, H.; Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Phys. Rev. Lett. 2009, 102, 102 10.1103/PhysRevLett.102.236804
40. Roome, N. J.; Carey, J. D. Beyond Graphene: Stable Elemental Monolayers of Silicene and Germanene ACS Appl. Mater. Interfaces 2014, 6, 7743-7750 10.1021/am501022x
41. Topsakal, M.; Cahangirov, S.; Ciraci, S. The Response of Mechanical and Electronic Properties of Graphane to the Elastic Strain Appl. Phys. Lett. 2010, 96, 091912 10.1063/1.3353968
42. Guzman, D. M.; Strachan, A. Role of Strain on Electronic and Mechanical Response of Semiconducting Transition-Metal Dichalcogenide Monolayers: An Ab-Initio Study J. Appl. Phys. 2014, 115, 243701 10.1063/1.4883995
43. Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Of Monolayer Graphene Science 2008, 321, 385-388 10.1126/science.1157996
44. 2 ACS Nano 2011, 5, 9703-9709 10.1021/nn203879f
45. Wang, C.; Liu, Y.; Li, L.; Tan, H. Anisotropic Thermal Conductivity of Graphene Wrinkles Nanoscale 2014, 6, 5703-5707 10.1039/c4nr00423j
46. Zhang, X.; Xie, H.; Hu, M.; Bao, H.; Yue, S.; Qin, G.; Su, G. Thermal Conductivity of Silicene Calculated Using an Optimized Stillinger-Weber Potential Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 054310 10.1103/PhysRevB.89.054310
47. Wang, D.; Chen, L.; Wang, X.; Cui, G.; Zhang, P. The Effect of Substrate and External Strain on Electronic Structures of Stanene Film Phys. Chem. Chem. Phys. 2015, 17, 26979-26987 10.1039/C5CP04322K
48. Peng, B.; Zhang, H.; Shao, H.; Xu, Y.; Zhang, X.; Zhu, H. Low Lattice Thermal Conductivity of Stanene Sci. Rep. 2016, 6, 20225 10.1038/srep20225
49. Haskins, J. B.; Klnacl, A.; Sevik, C.; Çaǧln, T. Equilibrium Limit of Thermal Conduction and Boundary Scattering in Nanostructures J. Chem. Phys. 2014, 140, 244112 10.1063/1.4884392
50. Kinaci, A.; Haskins, J. B.; Cagin, T. On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium Molecular Dynamics J. Chem. Phys. 2012, 137, 014106 10.1063/1.4731450
51. Haskins, J. B.; Moriarty, J. A.; Hood, R. Q. Polymorphism and Melt in High-Pressure Tantalum Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 224104 10.1103/PhysRevB.86.224104
52. Balandin, A. A. Thermal Properties of Graphene and Nanostructured Carbon Materials Nat. Mater. 2011, 10, 569-581 10.1038/nmat3064
53. Hao, F.; Liao, X.; Xiao, H.; Chen, X. Thermal Conductivity of Armchair Black Phosphorus Nanotubes: A Molecular Dynamics Study Nanotechnology 2016, 27, 155703 10.1088/0957-4484/27/15/155703
54. Müller-Plathe, F. A Simple Nonequilibrium Molecular Dynamics Method for Calculating the Thermal Conductivity J. Chem. Phys. 1997, 106, 6082 10.1063/1.473271
55. Zhang, W.; Zhu, Z.; Wang, F.; Wang, T.; Sun, L.; Wang, Z. Chirality Dependence of the Thermal Conductivity of Carbon Nanotubes Nanotechnology 2004, 15, 936-939 10.1088/0957-4484/15/8/010
56. Osman, M. A.; Srivastava, D. Temperature Dependence of the Thermal Conductivity of Single-Wall Carbon Nanotubes Nanotechnology 2001, 12, 21 10.1088/0957-4484/12/1/305
57. Osman, M.; Srivastava, D. Molecular Dynamics Simulation of Heat Pulse Propagation in Single-Wall Carbon Nanotubes Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 125413 10.1103/PhysRevB.72.125413
58. Xiong, W.; Xia, C.; Peng, Y.; Du, J.; Wang, T.; Zhang, J.; Jia, Y. Spin-orbit Coupling Effects on Electronic Structures in Stanene Nanoribbons Phys. Chem. Chem. Phys. 2016, 18, 6534-6540 10.1039/C5CP07140B
59. Fang, Y.; Huang, Z.-Q.; Hsu, C.-H.; Li, X.; Xu, Y.; Zhou, Y.; Wu, S.; Chuang, F.-C.; Zhu, Z.-Z. Quantum Spin Hall States in Stanene/Ge(111) Sci. Rep. 2015, 5, 14196 10.1038/srep14196
60. Towns, J.; Cockerill, T.; Dahan, M.; Foster, I.; Gaither, K.; Grimshaw, A.; Hazlewood, V.; Lathrop, S.; Lifka, D.; Peterson, G. D. et al. XSEDE: Accelerating Scientific Discovery Comput. Sci. Eng. 2014, 16, 62-74 10.1109/MCSE.2014.80