Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe
作者： Shiqiang Hao , Fengyuan Shi , Vinayak P. Dravid , Mercouri G. Kanatzidis , Christopher Wolverton
DOI: 10.1021/ACS.CHEMMATER.6B01164
关键词:
摘要: Thermoelectric materials enable direct conversion between thermal and electrical energy and provide a viable route for power generation and electric refrigeration. In this paper, we use first-principles based methods to predict a very high figure of merit (ZT) performance in hole doped GeSe crystals along the crystallographic b-axis, with maximum ZT ranging from 0.8 at 300 K to 2.5 at 800 K. This extremely high thermoelectric performance is due to a threefold synergy of properties in this material:(1) the exceptionally low lattice thermal …
acs.org
elsevier.com
sci-hub.se 参考文章(36)
Melville S. Green, Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids Journal of Chemical Physics. ,vol. 22, pp. 398- 413 ,(1954) , 10.1063/1.1740082
Ruiqiang Guo, Xinjiang Wang, Youdi Kuang, Baoling Huang, First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS Physical Review B. ,vol. 92, pp. 115202- ,(2015) , 10.1103/PHYSREVB.92.115202
Li-Dong Zhao, Shih-Han Lo, Yongsheng Zhang, Hui Sun, Gangjian Tan, Ctirad Uher, C. Wolverton, Vinayak P. Dravid, Mercouri G. Kanatzidis, Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Nature. ,vol. 508, pp. 373- 377 ,(2014) , 10.1038/NATURE13184
Werner W. Schulz, Philip B. Allen, Nandini Trivedi, Hall coefficient of cubic metals. Physical Review B. ,vol. 45, pp. 10886- 10890 ,(1992) , 10.1103/PHYSREVB.45.10886
A. van de Walle, G. Ceder, The effect of lattice vibrations on substitutional alloy thermodynamics Reviews of Modern Physics. ,vol. 74, pp. 11- 45 ,(2002) , 10.1103/REVMODPHYS.74.11
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari, BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis Computer Physics Communications. ,vol. 185, pp. 422- 429 ,(2014) , 10.1016/J.CPC.2013.09.015
Yongsheng Zhang, Eric Skoug, Jeffrey Cain, Vidvuds Ozoliņš, Donald Morelli, C. Wolverton, First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors Physical Review B. ,vol. 85, pp. 054306- ,(2012) , 10.1103/PHYSREVB.85.054306
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Atsushi Togo, Fumiyasu Oba, Isao Tanaka, First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures Physical Review B. ,vol. 78, pp. 134106- ,(2008) , 10.1103/PHYSREVB.78.134106
H. Heinrich, K. Lischka, H. Sitter, M. Kriechbaum, Experimental Determination of Symmetry of Second Valence-Band Maxima in PbTe Physical Review Letters. ,vol. 35, pp. 1107- 1110 ,(1975) , 10.1103/PHYSREVLETT.35.1107