Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe

被引:101
作者
Aseginolaza, Unai [1 ,2 ,3 ]
Bianco, Raffaello [4 ,5 ,6 ]
Monacelli, Lorenzo [4 ]
Paulatto, Lorenzo [7 ]
Calandra, Matteo [8 ]
Mauri, Francesco [4 ,5 ]
Bergara, Aitor [1 ,2 ,9 ]
Errea, Ion [2 ,3 ]
机构
[1] Univ Basque Country, CSIC, CFM, Paseo Manuel de Lardizabal 5, Donostia San Sebastian 20018, Basque Country, Spain
[2] DIPC, Manuel Lardizabal Pasealekua 4, Donostia San Sebastian 20018, Basque Country, Spain
[3] Univ Basque Country, Fis Aplikatua Saila 1, UPV EHU, Europa Plaza 1, Donostia San Sebastian 20018, Basque Country, Spain
[4] Univ Roma La Sapienza, Dipartimento Fis, Piazzale Aldo Moro 5, I-00185 Rome, Italy
[5] Fdn Ist Italian Tecnol, Graphene Labs, Via Morego, I-16163 Genoa, Italy
[6] CALTECH, Dept Appl Phys & Mat Sci, Steele Lab, Pasadena, CA 91125 USA
[7] Univ Paris 06, UPMC, Sorbonne Univ, IMPMC,UMR CNRS 7590,MNHN,IRD, 4 Pl Jussieu, F-75005 Paris, France
[8] Sorbonne Univ, Inst Nanosci Paris, UMR7588, CNRS, F-75252 Paris, France
[9] Univ Basque Country, Dept Fis Mat Condensada, UPV EHU, Bilbao 48080, Basque Country, Spain
关键词
THERMAL-CONDUCTIVITY; PSEUDOPOTENTIALS; SCATTERING; EFFICIENCY; ELECTRON; FIGURE;
D O I
10.1103/PhysRevLett.122.075901
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Since 2014 the layered semiconductor SnSe in the high-temperature Cmcm phase is known to be the most efficient intrinsic thermoelectric material. Making use of first-principles calculations we show that its vibrational and thermal transport properties are determined by huge nonperturbative anharmonic effects. We show that the transition from the Cmcm phase to the low-symmetry Prima is a second-order phase transition driven by the collapse of a zone border phonon, whose frequency vanishes at the transition temperature. Our calculations show that the spectral function of the in-plane vibrational modes are strongly anomalous with shoulders and double-peak structures. WC calculate the lattice thermal conductivity obtaining good agreement with experiments only when nonperturbative anharmonic scattering is included. Our results suggest that the good thermoelectric efficiency of SnSe is strongly affected by the nonperturbative anharmonicity.
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页数:6
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