Thermal conductivity of the quasi-one-dimensional materials TaSe 3 and ZrTe 3

作者: Roger K. Lake , Topojit Debnath , Bishwajit Debnath

DOI: 10.1103/PHYSREVMATERIALS.5.034010

关键词: Condensed matter physicsThermalBoltzmann equationDensity functional theoryPlane (geometry)PhononMaterials scienceAnisotropyThermal conductivityScaling

摘要: The high breakdown current densities and resilience to scaling of the metallic transition-metal trichalcogenides ${\mathrm{TaSe}}_{3}$ ${\mathrm{ZrTe}}_{3}$ make them interest for possible interconnect applications, it motivates this paper their thermal conductivities phonon properties. These crystals consist planes strongly bonded one-dimensional chains more weakly neighboring chains. Phonon dispersions conductivity tensors are calculated using density functional theory combined with an iterative solution Boltzmann transport equation. velocities considerably anisotropic than those ${\mathrm{ZrTe}}_{3}$. maximum longitudinal-acoustic velocity in occurs cross-chain direction, is consistent strong bonding that gives rise large Fermi direction. similar other two-dimensional dichalcogenides. At room temperature, a significant portion heat carried by optical modes. In low-frequency range, lifetimes mean free paths shorter presence lower-frequency branches zone-folding features acoustic arise due doubling unit cell within plane.

参考文章(109)
M. D. Núñez-Regueiro, J. M. Lopez-Castillo, C. Ayache, Thermal conductivity of 1T-TaS2 and 2H-TaSe2. Physical Review Letters. ,vol. 55, pp. 1931- 1934 ,(1985) , 10.1103/PHYSREVLETT.55.1931
Mahmud Abdulsalam, Daniel P. Joubert, Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations European Physical Journal B. ,vol. 88, pp. 177- ,(2015) , 10.1140/EPJB/E2015-60005-X
Atsushi Togo, Isao Tanaka, First principles phonon calculations in materials science Scripta Materialia. ,vol. 108, pp. 1- 5 ,(2015) , 10.1016/J.SCRIPTAMAT.2015.07.021
Ana Smontara, Katica Biljaković, Thermal Properties Of ZrTe5 Molecular Crystals and Liquid Crystals. ,vol. 121, pp. 141- 144 ,(1985) , 10.1080/00268948508074849
M. H. Rashid, D. J. Sellmyer, Electrical conduction in quasi-one-dimensional compounds: TaSe3, Nb2Se3, and Nb3S4 Physical Review B. ,vol. 29, pp. 2359- 2362 ,(1984) , 10.1103/PHYSREVB.29.2359
T. J. Wieting, A. Grisel, F. Levy, Raman Scattering by Optical Phonons In TaSe3 and NbSe3 Molecular Crystals and Liquid Crystals. ,vol. 81, pp. 117- 124 ,(1982) , 10.1080/00268948208072557
T. T. Salguero, A. A. Balandin, Z. Yan, C. Jiang, T. R. Pope, C. F. Tsang, J. L. Stickney, P. Goli, J. Renteria, Phonon and Thermal Properties of Exfoliated Tantalum Diselenide Thin Films arXiv: Materials Science. ,(2013) , 10.1063/1.4833250
Hongtao Yuan, Xiaoge Liu, Farzaneh Afshinmanesh, Wei Li, Gang Xu, Jie Sun, Biao Lian, Alberto G. Curto, Guojun Ye, Yasuyuki Hikita, Zhixun Shen, Shou-Cheng Zhang, Xianhui Chen, Mark Brongersma, Harold Y. Hwang, Yi Cui, Polarization-sensitive broadband photodetector using a black phosphorus vertical p–n junction Nature Nanotechnology. ,vol. 10, pp. 707- 713 ,(2015) , 10.1038/NNANO.2015.112
Alexey Lipatov, Peter M. Wilson, Mikhail Shekhirev, Jacob D. Teeter, Ross Netusil, Alexander Sinitskii, Few-layered titanium trisulfide (TiS3) field-effect transistors Nanoscale. ,vol. 7, pp. 12291- 12296 ,(2015) , 10.1039/C5NR01895A
Yuwen Hu, Feipeng Zheng, Xiao Ren, Ji Feng, Yuan Li, Charge density waves and phonon-electron coupling in ZrTe 3 Physical Review B. ,vol. 91, pp. 144502- ,(2015) , 10.1103/PHYSREVB.91.144502