Phonon anharmonicity and negative thermal expansion in SnSe

Bansal, Dipanshu; Hong, Jiawang; Li, Chen W.; May, Andrew F.; Porter, Wallace; Hu, Michael Y.; Abernathy, Douglas L.; Delaire, Olivier

doi:10.1103/PhysRevB.94.054307

Title: Phonon anharmonicity and negative thermal expansion in SnSe

Journal Article · Tue Aug 09 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.054307· OSTI ID:1302905

Bansal, Dipanshu ^[1]; Hong, Jiawang ^[1]; Li, Chen W. ^[1]; May, Andrew F. ^[1]; Porter, Wallace ^[1]; Hu, Michael Y. ^[2]; Abernathy, Douglas L. ^[3]; Delaire, Olivier ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Duke Univ., Durham, NC (United States). Mechanical Engineering and Materials Science Dept.

The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which revealed a strong, inhomogeneous shift and broadening of the spectrum on warming. First-principles simulations were performed to rationalize these measurements, and to explain the previously reported anisotropic thermal expansion, in particular the negative thermal expansion within the Sn-Se bilayers. Including the anisotropic strain dependence of the phonon free energy, in addition to the electronic ground state energy, is essential to reproduce the negative thermal expansion. From the phonon DOS obtained with INS and additional calorimetry measurements, we quantify the harmonic, dilational, and anharmonic components of the phonon entropy, heat capacity, and free energy. Lastly, the origin of the anharmonic phonon thermodynamics is linked to the electronic structure.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; AC02-05CH11231; SC0001299; AC05- 00OR22725

OSTI ID:: 1302905

Alternate ID(s):: OSTI ID: 1287766; OSTI ID: 1340000

Journal Information:: Physical Review B, Vol. 94, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 79 works

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References (53)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder Delaire, O.; Marty, K.; Stone, M. B. Proceedings of the National Academy of Sciences, Vol. 108, Issue 12 https://doi.org/10.1073/pnas.1014869108	journal	March 2011
Thermoelectric transport properties of pristine and Na-doped SnSe _1−x Te _x polycrystals Wei, Tian-Ran; Wu, Chao-Feng; Zhang, Xiaozhi Physical Chemistry Chemical Physics, Vol. 17, Issue 44 https://doi.org/10.1039/C5CP05510E	journal	January 2015
Low thermal conductivity and triaxial phononic anisotropy of SnSe Carrete, Jesús; Mingo, Natalio; Curtarolo, Stefano Applied Physics Letters, Vol. 105, Issue 10 https://doi.org/10.1063/1.4895770	journal	September 2014
Generalized Grüneisen tensor from solid nonlinearity parameters Cantrell, John H. Physical Review B, Vol. 21, Issue 10 https://doi.org/10.1103/PhysRevB.21.4191	journal	May 1980
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
The high temperature structure of β-SnS and β-SnSe and the B16-to-B33 type λ-transition path Schnering, Hans Georg von; Wiedemeier, Heribert Zeitschrift für Kristallographie - Crystalline Materials, Vol. 156, Issue 1-2 https://doi.org/10.1524/zkri.1981.156.1-2.143	journal	January 1981
Record Seebeck coefficient and extremely low thermal conductivity in nanostructured SnSe Serrano-Sánchez, F.; Gharsallah, M.; Nemes, N. M. Applied Physics Letters, Vol. 106, Issue 8 https://doi.org/10.1063/1.4913260	journal	February 2015
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
Electron-phonon coupling and thermal transport in the thermoelectric compound ${Mo}_{3} {Sb}_{7 - x} {Te}_{x}$ Bansal, Dipanshu; Li, Chen W.; Said, Ayman H. Physical Review B, Vol. 92, Issue 21 https://doi.org/10.1103/PhysRevB.92.214301	journal	December 2015
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds Ding, Guangqian; Gao, Guoying; Yao, Kailun Scientific Reports, Vol. 5, Article No. 9567 https://doi.org/10.1038/srep09567	journal	June 2015
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng Nature, Vol. 508, Issue 7496, p. 373-377 https://doi.org/10.1038/nature13184	journal	April 2014
Neutron diffraction study of the structural phase transition in SnS and SnSe Chattopadhyay, T.; Pannetier, J.; Von Schnering, H. G. Journal of Physics and Chemistry of Solids, Vol. 47, Issue 9, p. 879-885 https://doi.org/10.1016/0022-3697(86)90059-4	journal	January 1986
Microscopic mechanism of low thermal conductivity in lead telluride Shiga, Takuma; Shiomi, Junichiro; Ma, Jie Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155203	journal	April 2012
Structural changes in thermoelectric SnSe at high pressures Loa, I.; Husband, R. J.; Downie, R. A. Journal of Physics: Condensed Matter, Vol. 27, Issue 7 https://doi.org/10.1088/0953-8984/27/7/072202	journal	January 2015
Generalized Grüneisen Parameters in the Anisotropic Debye Model Brugger, K. Physical Review, Vol. 137, Issue 6A https://doi.org/10.1103/PhysRev.137.A1826	journal	March 1965
Statistical Physics of Crystals and Liquids Wallace, Duane C. world Scientific https://doi.org/10.1142/5060	book	January 2003
Temperature and pressure induced phase transition in IV-VI compounds Chattopadhyay, T.; Werner, A.; von Schnering, H. G. Revue de Physique Appliquée, Vol. 19, Issue 9 https://doi.org/10.1051/rphysap:01984001909080700	journal	January 1984
Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements Bansal, Dipanshu; Aref, Amjad; Dargush, Gary Journal of Physics: Condensed Matter, Vol. 28, Issue 38 https://doi.org/10.1088/0953-8984/28/38/385201	journal	July 2016
The thermal expansion and high temperature transformation of SnS and SnSe* Wiedemeier, Heribert; Csillag, Frank J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 149, Issue 1-2 https://doi.org/10.1524/zkri.1979.149.1-2.17	journal	January 1979
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Assessment of the thermoelectric performance of polycrystalline p-type SnSe Sassi, S.; Candolfi, C.; Vaney, J.-B. Applied Physics Letters, Vol. 104, Issue 21, Article No. 212105 https://doi.org/10.1063/1.4880817	journal	May 2014
A comparison of four direct geometry time-of-flight spectrometers at the Spallation Neutron Source Stone, M. B.; Niedziela, J. L.; Abernathy, D. L. Review of Scientific Instruments, Vol. 85, Issue 4 https://doi.org/10.1063/1.4870050	journal	April 2014
Bottom-up processing and low temperature transport properties of polycrystalline SnSe Ge, Zhen-Hua; Wei, Kaya; Lewis, Hutton Journal of Solid State Chemistry, Vol. 225 https://doi.org/10.1016/j.jssc.2015.01.004	journal	May 2015
Phase diagram investigation and proposition of a thermodynamic evaluation of the Tin-Selenium system Feutelais, Y.; Majid, M.; Legendre, B. Journal of Phase Equilibria, Vol. 17, Issue 1 https://doi.org/10.1007/BF02648368	journal	January 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals Rhyee, Jong-Soo; Lee, Kyu Hyoung; Lee, Sang Mock Nature, Vol. 459, Issue 7249 https://doi.org/10.1038/nature08088	journal	June 2009
Orbitally driven giant phonon anharmonicity in SnSe Li, C. W.; Hong, J.; May, A. F. Nature Physics, Vol. 11, Issue 12 https://doi.org/10.1038/nphys3492	journal	October 2015
Thermoelectric performance of SnS and SnS–SnSe solid solution Han, Ye-Mao; Zhao, Jie; Zhou, Min Journal of Materials Chemistry A, Vol. 3, Issue 8 https://doi.org/10.1039/C4TA06955B	journal	January 2015
The mechanical and thermo-physical properties and electronic structures of SnS and SnSe in orthorhombic structure He, Xiancong; Shen, Honglie; Wang, Wei Journal of Alloys and Compounds, Vol. 556 https://doi.org/10.1016/j.jallcom.2012.12.085	journal	April 2013
Six-reflection meV-monochromator for synchrotron radiation Toellner, T. S.; Alatas, A.; Said, A. H. Journal of Synchrotron Radiation, Vol. 18, Issue 4 https://doi.org/10.1107/S0909049511017535	journal	May 2011
CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data Sturhahn, W. Hyperfine Interactions, Vol. 125, Issue 1/4, p. 149-172 https://doi.org/10.1023/A:1012681503686	journal	March 2000
Capacité calorifique de l'alliage Sn0,50Se0,50 à l'état solide entre 375 et 1135 K Baldé, L.; Legendre, B.; Souleau, C. Journal of the Less Common Metals, Vol. 80, Issue 1 https://doi.org/10.1016/0022-5088(81)90151-X	journal	July 1981
Electron-phonon interactions and high-temperature thermodynamics of vanadium and its alloys Delaire, O.; Kresch, M.; Muñoz, J. A. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevB.77.214112	journal	June 2008
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
The Se−Sn (Selenium-Tin) system Sharma, R. C.; Chang, Y. A. Bulletin of Alloy Phase Diagrams, Vol. 7, Issue 1 https://doi.org/10.1007/BF02874984	journal	February 1986
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe Zhao, L.-D.; Tan, G.; Hao, S. Science, Vol. 351, Issue 6269, p. 141-144 https://doi.org/10.1126/science.aad3749	journal	November 2015
Investigation of the Anisotropic Thermoelectric Properties of Oriented Polycrystalline SnSe Li, Yulong; Shi, Xun; Ren, Dudi Energies, Vol. 8, Issue 7 https://doi.org/10.3390/en8076275	journal	June 2015
Structure and temperature transformation of SnSe. Stabilization of a new cubic phase Sn4Bi2Se7 Adouby, K.; Pérez-Vicente, C.; Jumas, J. C. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 213, Issue 6 https://doi.org/10.1524/zkri.1998.213.6.343	journal	January 1998
Electronic structure and thermoelectric properties of $n$ - and $p$ -type SnSe from first-principles calculations Kutorasinski, K.; Wiendlocha, B.; Kaprzyk, S. Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.205201	journal	May 2015
Adiabatic Electron-Phonon Interaction and High-Temperature Thermodynamics of $A 15$ Compounds Delaire, O.; Lucas, M. S.; Muñoz, J. A. Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.105504	journal	September 2008
First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS Guo, Ruiqiang; Wang, Xinjiang; Kuang, Youdi Physical Review B, Vol. 92, Issue 11 https://doi.org/10.1103/PhysRevB.92.115202	journal	September 2015
Thermodynamics of Crystals Wallace, Duane C.; Callen, Herbert American Journal of Physics, Vol. 40, Issue 11 https://doi.org/10.1119/1.1987046	journal	November 1972
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0016	book	October 2010
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Microscopic mechanism of low thermal conductivity in lead-telluride Shiga, Takuma; Shiomi, Junichiro; Ma, Jie arXiv https://doi.org/10.48550/arxiv.1204.0592	text	January 2012
Low thermal conductivity and triaxial phononic anisotropy of SnSe Carrete, Jesús; Mingo, Natalio; Curtarolo, Stefano arXiv https://doi.org/10.48550/arxiv.1406.3532	text	January 2014
Structural Changes in Thermoelectric SnSe at High Pressures Loa, I.; Husband, R. J.; Downie, R. A. arXiv https://doi.org/10.48550/arxiv.1411.6528	text	January 2014
First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS Guo, Ruiqiang; Wang, Xinjiang; Kuang, Youdi arXiv https://doi.org/10.48550/arxiv.1505.02601	text	January 2015
Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements Bansal, Dipanshu; Aref, Amjad; Dargush, Gary arXiv https://doi.org/10.48550/arxiv.1604.00278	text	January 2016

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