Understanding the evolution of anomalous anharmonicity in
Abstract
The anharmonic effect in thermoelectrics has been a central topic for decades in both condensed matter physics and material science. However, despite the long-believed strong and complex anharmonicity in the Bi2Te3-xSex series, experimental verification of anharmonicity and its evolution with doping remains elusive. We fill this important gap with high-resolution, temperature-dependent Raman spectroscopy in high-quality single crystals of Bi2Te, Bi2Te2Se , and Bi2Se3 over the temperature range from 4 to 293 K. Klemens's model was employed to explain the renormalization of their phonon linewidths. The phonon energies of Bi2Se3 and Bi2Te3 are analyzed in detail from three aspects: lattice expansion, cubic anharmonicity, and quartic anharmonicity. For the first time, we explain the evolution of anharmonicity in various phonon modes and across the series. Lastly, in particular, we find that the interplay between cubic and quartic anharmonicity is governed by their distinct dependence on the phonon density of states, providing insights into anomalous anharmonicity designing of new thermoelectrics.
- Authors:
-
- Univ. of Toronto, ON (Canada). Dept. of Physics & Inst. of Optical Sciences
- Princeton Univ., NJ (United States). Dept. of Chemistry
- Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
- Boston College, Chestnut Hill, MA (United States). Dept. of Physics
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1372431
- Report Number(s):
- BNL-113904-2017-JA
Journal ID: ISSN 2469-9950; PRBMDO; R&D Project: PO010; KC0201060; TRN: US1702667
- Grant/Contract Number:
- SC0012704; DMR-1420541; DMR-1410846
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 9; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Lattice dynamics; Phonons; Optical phonons
Citation Formats
Tian, Yao, Jia, Shuang, Cava, R. J., Zhong, Ruidan, Schneeloch, John, Gu, Genda, and Burch, Kenneth S. Understanding the evolution of anomalous anharmonicity in Bi2Te3-xSex. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.95.094104.
Tian, Yao, Jia, Shuang, Cava, R. J., Zhong, Ruidan, Schneeloch, John, Gu, Genda, & Burch, Kenneth S. Understanding the evolution of anomalous anharmonicity in Bi2Te3-xSex. United States. https://doi.org/10.1103/PhysRevB.95.094104
Tian, Yao, Jia, Shuang, Cava, R. J., Zhong, Ruidan, Schneeloch, John, Gu, Genda, and Burch, Kenneth S. Wed .
"Understanding the evolution of anomalous anharmonicity in Bi2Te3-xSex". United States. https://doi.org/10.1103/PhysRevB.95.094104. https://www.osti.gov/servlets/purl/1372431.
@article{osti_1372431,
title = {Understanding the evolution of anomalous anharmonicity in Bi2Te3-xSex},
author = {Tian, Yao and Jia, Shuang and Cava, R. J. and Zhong, Ruidan and Schneeloch, John and Gu, Genda and Burch, Kenneth S.},
abstractNote = {The anharmonic effect in thermoelectrics has been a central topic for decades in both condensed matter physics and material science. However, despite the long-believed strong and complex anharmonicity in the Bi2Te3-xSex series, experimental verification of anharmonicity and its evolution with doping remains elusive. We fill this important gap with high-resolution, temperature-dependent Raman spectroscopy in high-quality single crystals of Bi2Te, Bi2Te2Se , and Bi2Se3 over the temperature range from 4 to 293 K. Klemens's model was employed to explain the renormalization of their phonon linewidths. The phonon energies of Bi2Se3 and Bi2Te3 are analyzed in detail from three aspects: lattice expansion, cubic anharmonicity, and quartic anharmonicity. For the first time, we explain the evolution of anharmonicity in various phonon modes and across the series. Lastly, in particular, we find that the interplay between cubic and quartic anharmonicity is governed by their distinct dependence on the phonon density of states, providing insights into anomalous anharmonicity designing of new thermoelectrics.},
doi = {10.1103/PhysRevB.95.094104},
journal = {Physical Review B},
number = 9,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}
Works referenced in this record:
Raman study of the phonon symmetries in BiFeO single crystals
journal, July 2012
- Beekman, C.; Reijnders, A. A.; Oh, Y. S.
- Physical Review B, Vol. 86, Issue 2
Giant anharmonic phonon scattering in PbTe
journal, June 2011
- Delaire, O.; Ma, J.; Marty, K.
- Nature Materials, Vol. 10, Issue 8, p. 614-619
Thermal expansion coefficients of Bi 2 Se 3 and Sb 2 Te 3 crystals from 10 K to 270 K
journal, December 2011
- Chen, X.; Zhou, H. D.; Kiswandhi, A.
- Applied Physics Letters, Vol. 99, Issue 26
Thermal expansion of bismuth telluride
journal, June 2011
- Pavlova, L. M.; Shtern, Yu. I.; Mironov, R. E.
- High Temperature, Vol. 49, Issue 3
Raman studies of GaN/sapphire thin film heterostructures
journal, September 2009
- Hushur, Anwar; Manghnani, Murli H.; Narayan, Jagdish
- Journal of Applied Physics, Vol. 106, Issue 5
Resonant bonding leads to low lattice thermal conductivity
journal, April 2014
- Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
- Nature Communications, Vol. 5, Issue 1
Phase-Change Materials: Vibrational Softening upon Crystallization and Its Impact on Thermal Properties
journal, April 2011
- Matsunaga, Toshiyuki; Yamada, Noboru; Kojima, Rie
- Advanced Functional Materials, Vol. 21, Issue 12
Temperature dependence of Raman-active optical phonons in Bi 2 Se 3 and Sb 2 Te 3
journal, February 2012
- Kim, Y.; Chen, X.; Wang, Z.
- Applied Physics Letters, Vol. 100, Issue 7
Stability of exfoliated studied by Raman microscopy
journal, August 2010
- Sandilands, L. J.; Shen, J. X.; Chugunov, G. M.
- Physical Review B, Vol. 82, Issue 6
Synthesis of graphene on gold
journal, May 2011
- Oznuluer, Tuba; Pince, Ercag; Polat, Emre O.
- Applied Physics Letters, Vol. 98, Issue 18
Helical fluctuations in the Raman response of the topological insulator Bi Se
journal, November 2011
- Gnezdilov, V.; Pashkevich, Yu. G.; Berger, H.
- Physical Review B, Vol. 84, Issue 19
Connecting Thermoelectric Performance and Topological-Insulator Behavior: and from First Principles
journal, January 2015
- Shi, Hongliang; Parker, David; Du, Mao-Hua
- Physical Review Applied, Vol. 3, Issue 1
Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015
- Li, C. W.; Hong, J.; May, A. F.
- Nature Physics, Vol. 11, Issue 12
Anharmonicity in the Silver and Thallium Halides: Far-Infrared Dielectric Response
journal, August 1972
- Lowndes, R. P.
- Physical Review B, Vol. 6, Issue 4
Design Rules for Phase-Change Materials in Data Storage Applications
journal, April 2011
- Lencer, Dominic; Salinga, Martin; Wuttig, Matthias
- Advanced Materials, Vol. 23, Issue 18
Anharmonic phonon effects in Raman spectra of unsupported vertical graphene sheets
journal, March 2011
- Lin, Jingjing; Guo, Liwei; Huang, Qingsong
- Physical Review B, Vol. 83, Issue 12
Scattering Continuum and Possible Fractionalized Excitations in
journal, April 2015
- Sandilands, Luke J.; Tian, Yao; Plumb, Kemp W.
- Physical Review Letters, Vol. 114, Issue 14
Phonon thermal transport in from first principles
journal, October 2014
- Hellman, Olle; Broido, David A.
- Physical Review B, Vol. 90, Issue 13
Theoretical study of the anharmonic decay of nonequilibrium LO phonons in semiconductor structures
journal, November 1994
- Usher, Sarah; Srivastava, G. P.
- Physical Review B, Vol. 50, Issue 19
Thermal conductivity of perovskite ferroelectrics
journal, September 2008
- Tachibana, Makoto; Kolodiazhnyi, Taras; Takayama-Muromachi, Eiji
- Applied Physics Letters, Vol. 93, Issue 9
Silent soft mode in hexagonal barium titanate observed by hyper-Raman scattering
journal, September 1988
- Inoue, Kuon; Hasegawa, Atsushi; Watanabe, Kenji
- Physical Review B, Vol. 38, Issue 9
A Raman and far-infrared investigation of phonons in the rhombohedral V2–VI3 compounds Bi2Te3, Bi2Se3, Sb2Te3 and Bi2(Te1−xSex)3 (0 <x < 1), (Bi1−ySby)2Te3 (0 <y < 1)
journal, December 1977
- Richter, W.; Becker, C. R.
- Physica Status Solidi (b), Vol. 84, Issue 2
Thermal Conductivity in Perovskites
journal, October 1970
- Barrett, H. H.; Holland, M. G.
- Physical Review B, Vol. 2, Issue 8
Probing Strain-Induced Electronic Structure Change in Graphene by Raman Spectroscopy
journal, October 2010
- Huang, Mingyuan; Yan, Hugen; Heinz, Tony F.
- Nano Letters, Vol. 10, Issue 10
Low-carrier-concentration crystals of the topological insulator Bi Te Se
journal, December 2011
- Jia, Shuang; Ji, Huiwen; Climent-Pascual, E.
- Physical Review B, Vol. 84, Issue 23
Anharmonic Decay of Optical Phonons
journal, August 1966
- Klemens, P. G.
- Physical Review, Vol. 148, Issue 2
Ferroelectric Soft Mode in a Thin Film Impulsively Driven to the Anharmonic Regime Using Intense Picosecond Terahertz Pulses
journal, February 2012
- Katayama, I.; Aoki, H.; Takeda, J.
- Physical Review Letters, Vol. 108, Issue 9
Hyper-Raman spectra and frequency dependence of soft mode damping in SrTiO3
journal, August 1983
- Denisov, V. N.; Mavrin, B. N.; Podobedov, V. B.
- Journal of Raman Spectroscopy, Vol. 14, Issue 4
Magneto-elastic coupling in a potential ferromagnetic 2D atomic crystal
journal, June 2016
- Tian, Yao; Gray, Mason J.; Ji, Huiwen
- 2D Materials, Vol. 3, Issue 2
Structural phase transition and anharmonic effects in crystals
journal, February 2001
- Fujii, Katsuhiko; Aikawa, Yutaka; Ohoka, Kazuya
- Physical Review B, Vol. 63, Issue 10
Low vibration high numerical aperture automated variable temperature Raman microscope
journal, April 2016
- Tian, Yao; Reijnders, Anjan A.; Osterhoudt, Gavin B.
- Review of Scientific Instruments, Vol. 87, Issue 4
Local phonon mode in thermoelectric Bi 2 Te 2 Se from charge neutral antisites
journal, January 2016
- Tian, Yao; Osterhoudt, Gavin B.; Jia, Shuang
- Applied Physics Letters, Vol. 108, Issue 4
First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe
journal, September 2014
- Chen, Yue; Ai, Xinyuan; Marianetti, C. A.
- Physical Review Letters, Vol. 113, Issue 10
Anharmonic crystals
journal, January 1968
- Cowley, R. A.
- Reports on Progress in Physics, Vol. 31, Issue 1
Temperature dependence of the first-order Raman scattering by phonons in Si, Ge, and : Anharmonic effects
journal, February 1984
- Menéndez, José; Cardona, Manuel
- Physical Review B, Vol. 29, Issue 4
Works referencing / citing this record:
Coherent phonons in a film generated by an intense single-cycle THz pulse
journal, June 2018
- Melnikov, A. A.; Boldyrev, K. N.; Selivanov, Yu. G.
- Physical Review B, Vol. 97, Issue 21
Transition into a phonon glass in crystalline thermoelectric films
journal, February 2020
- Rieger, F.; Roddatis, V.; Kaiser, K.
- Physical Review Materials, Vol. 4, Issue 2
Mode Grüneisen parameters of an efficient thermoelectric half-Heusler
text, January 2018
- Pang, Hong-Jie; Chen, Liu-Cheng; Cao, Zi-Yu
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Mode Grüneisen parameters of an efficient thermoelectric half-Heusler
journal, November 2018
- Pang, Hong-Jie; Chen, Liu-Cheng; Cao, Zi-Yu
- Journal of Applied Physics, Vol. 124, Issue 19