Phonon transport properties of two-dimensional group-IV materials from ab initio calculations

被引:215
作者
Peng, Bo [1 ,2 ]
Zhang, Hao [1 ,2 ]
Shao, Hezhu [3 ]
Xu, Yuanfeng [1 ,2 ]
Ni, Gang [1 ,2 ]
Zhang, Rongjun [1 ,2 ]
Zhu, Heyuan [1 ,2 ]
机构
[1] Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Res Ctr, Shanghai 200433, Peoples R China
[2] Fudan Univ, Key Lab Micro & Nano Photon Struct, Minist Educ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China
[3] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China
基金
中国国家自然科学基金;
关键词
LATTICE THERMAL-CONDUCTIVITY; GRAPHENE; SILICENE; GERMANENE; GRAPHITE; CRYSTALS; STANENE; ROADMAP; MODEL; MASS;
D O I
10.1103/PhysRevB.94.245420
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
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页数:12
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