Phonon transport properties of two-dimensional group-IV materials from ab initio calculations
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作者:
Peng, Bo
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Peng, Bo
[1
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]
Zhang, Hao
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Zhang, Hao
[1
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]
Shao, Hezhu
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Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Shao, Hezhu
[3
]
Xu, Yuanfeng
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Xu, Yuanfeng
[1
,2
]
Ni, Gang
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Ni, Gang
[1
,2
]
Zhang, Rongjun
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Zhang, Rongjun
[1
,2
]
Zhu, Heyuan
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Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R ChinaFudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
Zhu, Heyuan
[1
,2
]
机构:
[1] Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
It has been argued that stanene has lowest lattice thermal conductivity among two-dimensional (2D) group-IV materials because of its largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane symmetry selection rule. However, we show that, although the lattice thermal conductivity kappa for graphene, silicene, and germanene decreases monotonically with decreasing Debye temperature, unexpected higher kappa is observed in stanene. By enforcing all the invariance conditions in 2D materials and including Ge 3d and Sn 4d electrons as valence electrons for germanene and stanene, respectively, the lattice dynamics in these materials are accurately described. A large acoustic-optical gap and the bunching of the acoustic-phonon branches significantly reduce phonon scattering in stanene, leading to higher thermal conductivity than germanene. The vibrational origin of the acoustic-optical gap can be attributed to the buckled structure. Interestingly, a buckled system has two competing influences on phonon transport: the breaking of the symmetry selection rule leads to reduced thermal conductivity, and the enlarging of the acoustic-optical gap results in enhanced thermal conductivity. The size dependence of thermal conductivity is investigated as well. In nanoribbons, the kappa of silicene, germanene, and stanene is much less sensitive to size effect due to their short intrinsic phonon mean-free paths. This work sheds light on the nature of phonon transport in buckled 2D materials.
机构:
Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Carrete, J.
;
Gallego, L. J.
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Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Gallego, L. J.
;
Varela, L. M.
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Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Varela, L. M.
;
Mingo, N.
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机构:
CEA Grenoble, LITEN, F-38054 Grenoble, FranceUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
机构:
CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Carrete, Jesus
;
Li, Wu
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CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Li, Wu
;
Lindsay, Lucas
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机构:
Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USACEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Lindsay, Lucas
;
Broido, David A.
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Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USACEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Broido, David A.
;
Gallego, Luis J.
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Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Gallego, Luis J.
;
Mingo, Natalio
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机构:
CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
机构:
Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Carrete, J.
;
Gallego, L. J.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Gallego, L. J.
;
Varela, L. M.
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机构:
Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
Varela, L. M.
;
Mingo, N.
论文数: 0引用数: 0
h-index: 0
机构:
CEA Grenoble, LITEN, F-38054 Grenoble, FranceUniv Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, Spain
机构:
CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Carrete, Jesus
;
Li, Wu
论文数: 0引用数: 0
h-index: 0
机构:
CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Li, Wu
;
Lindsay, Lucas
论文数: 0引用数: 0
h-index: 0
机构:
Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USACEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Lindsay, Lucas
;
Broido, David A.
论文数: 0引用数: 0
h-index: 0
机构:
Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USACEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Broido, David A.
;
Gallego, Luis J.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Santiago de Compostela, Fac Fis, Dept Fis Mat Condensada, E-15782 Santiago De Compostela, SpainCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France
Gallego, Luis J.
;
Mingo, Natalio
论文数: 0引用数: 0
h-index: 0
机构:
CEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, FranceCEA Grenoble, LITEN, 17 Rue Martyrs, F-38054 Grenoble, France