Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe2
Abstract
In two-dimensional materials, different atomic stacking induces anisotropic atomic interactions and phonon dispersions, leading to the anisotropy of in-plane thermal transport. In this work, we report an exceptional case in layered pentagonal PdSe2, where the bonding, force constants, and lattice constants are nearly-equal along the in-plane crystallographic axis directions, while the thermal conductivity is surprisingly much greater along b-axis than along a-axis with a ratio up to 1.8. Such strong anisotropy is not only unexpected in in-plane uniform structured materials, but also 2 comparable to the record high in-plane anisotropic thermal conductivity in the nonuniform structured material reported to date (the ratio is ~2.0 in TiS3). By combining the inelastic X-ray scattering measurement and the first-principles calculations, we attribute such high anisotropy to the low-energy phonons along a-axis, particularly their lower group velocities and “avoided-crossing” behavior. The different buckling structures between a- (zigzag-type) and b-axis (flat-type) are mainly responsible for such unique phonon dynamics properties of PdSe2. This finding helps to discover materials with high anisotropic in-plane thermal conductivity in uniform structures and reveals new physics of anisotropy of in-plane thermal conduction. Due to the unique features in structure and thermal transport properties, PdSe2 may serve as a new platformmore »
- Authors:
-
- Henan Polytechnic University, Jiaozuo (China); Beijing Institute of Technology (China)
- Beijing Institute of Technology (China)
- Univ. of California, Riverside, CA (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Henan Polytechnic University, Jiaozuo (China)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Key Research and Development Program of China; National Natural Science Foundation of China (NSFC); Beijing Natural Science Foundation
- OSTI Identifier:
- 1846427
- Grant/Contract Number:
- AC02-06CH11357; 2021YFA1400300; 12172047; Z190011
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Materials Today Physics
- Additional Journal Information:
- Journal Volume: 22; Journal ID: ISSN 2542-5293
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; anisotropy; thermal conductivity; phonon dispersion; inelastic x-ray scattering; PdSe2
Citation Formats
Wei, Bin, Liu, Junyan, Cai, Qingan, Alatas, Ahmet, said, Ayman H., Hu, Meihua, Li, Chen, and Hong, Jiawang. Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe2. United States: N. p., 2021.
Web. doi:10.1016/j.mtphys.2021.100599.
Wei, Bin, Liu, Junyan, Cai, Qingan, Alatas, Ahmet, said, Ayman H., Hu, Meihua, Li, Chen, & Hong, Jiawang. Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe2. United States. https://doi.org/10.1016/j.mtphys.2021.100599
Wei, Bin, Liu, Junyan, Cai, Qingan, Alatas, Ahmet, said, Ayman H., Hu, Meihua, Li, Chen, and Hong, Jiawang. Thu .
"Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe2". United States. https://doi.org/10.1016/j.mtphys.2021.100599. https://www.osti.gov/servlets/purl/1846427.
@article{osti_1846427,
title = {Giant anisotropic in-plane thermal conduction induced by Anomalous phonons in pentagonal PdSe2},
author = {Wei, Bin and Liu, Junyan and Cai, Qingan and Alatas, Ahmet and said, Ayman H. and Hu, Meihua and Li, Chen and Hong, Jiawang},
abstractNote = {In two-dimensional materials, different atomic stacking induces anisotropic atomic interactions and phonon dispersions, leading to the anisotropy of in-plane thermal transport. In this work, we report an exceptional case in layered pentagonal PdSe2, where the bonding, force constants, and lattice constants are nearly-equal along the in-plane crystallographic axis directions, while the thermal conductivity is surprisingly much greater along b-axis than along a-axis with a ratio up to 1.8. Such strong anisotropy is not only unexpected in in-plane uniform structured materials, but also 2 comparable to the record high in-plane anisotropic thermal conductivity in the nonuniform structured material reported to date (the ratio is ~2.0 in TiS3). By combining the inelastic X-ray scattering measurement and the first-principles calculations, we attribute such high anisotropy to the low-energy phonons along a-axis, particularly their lower group velocities and “avoided-crossing” behavior. The different buckling structures between a- (zigzag-type) and b-axis (flat-type) are mainly responsible for such unique phonon dynamics properties of PdSe2. This finding helps to discover materials with high anisotropic in-plane thermal conductivity in uniform structures and reveals new physics of anisotropy of in-plane thermal conduction. Due to the unique features in structure and thermal transport properties, PdSe2 may serve as a new platform for designing novel devices to route heat flow precisely at the nanoscale.},
doi = {10.1016/j.mtphys.2021.100599},
journal = {Materials Today Physics},
number = ,
volume = 22,
place = {United States},
year = {Thu Dec 23 00:00:00 EST 2021},
month = {Thu Dec 23 00:00:00 EST 2021}
}
Works referenced in this record:
Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007
- Broido, D. A.; Malorny, M.; Birner, G.
- Applied Physics Letters, Vol. 91, Issue 23
ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014
- Li, Wu; Carrete, Jesús; A. Katcho, Nebil
- Computer Physics Communications, Vol. 185, Issue 6
Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity
journal, May 2016
- Li, Wu; Carrete, Jesús; Madsen, Georg K. H.
- Physical Review B, Vol. 93, Issue 20
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Raman thermometry analysis: Modelling assumptions revisited
journal, February 2018
- Jaramillo-Fernandez, Juliana; Chavez-Angel, Emigdio; Sotomayor-Torres, Clivia M.
- Applied Thermal Engineering, Vol. 130
Phonon anharmonicity: a pertinent review of recent progress and perspective
journal, September 2021
- Wei, Bin; Sun, Qiyang; Li, Chen
- Science China Physics, Mechanics & Astronomy, Vol. 64, Issue 11
Extreme In-Plane Thermal Conductivity Anisotropy in Titanium Trisulfide Caused by Heat-Carrying Optical Phonons
journal, June 2020
- Liu, Huili; Yu, Xiaoxia; Wu, Kedi
- Nano Letters, Vol. 20, Issue 7
A first-principles study of stable few-layer penta-silicene
journal, January 2016
- Aierken, Yierpan; Leenaerts, Ortwin; Peeters, François M.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 27
Low-temperature anharmonicity and the thermal conductivity of cesium iodide
journal, May 2019
- Wei, Bin; Yu, Xiaoxia; Yang, Chao
- Physical Review B, Vol. 99, Issue 18
In-Plane Anisotropic Thermal Conductivity of Low-Symmetry PdSe2
journal, April 2021
- Chen, Lijie; Zhang, Weitao; Zhang, Hanlin
- Sustainability, Vol. 13, Issue 8
Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: A Molecular Dynamics Study
journal, July 2009
- Hu, Jiuning; Ruan, Xiulin; Chen, Yong P.
- Nano Letters, Vol. 9, Issue 7
Self-Formed Channel Devices Based on Vertically Grown 2D Materials with Large-Surface-Area and Their Potential for Chemical Sensor Applications
journal, March 2018
- Kim, Chaeeun; Park, Jun-Cheol; Choi, Sun Young
- Small, Vol. 14, Issue 15
Thermal conductivity of a two-dimensional phosphorene sheet: a comparative study with graphene
journal, January 2015
- Hong, Yang; Zhang, Jingchao; Huang, Xiaopeng
- Nanoscale, Vol. 7, Issue 44
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008
- Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B.
- Nature Materials, Vol. 7, Issue 10
Experimental and Theoretical Investigation on the Relative Stability of the PdS 2 - and Pyrite-Type Structures of PdSe 2
journal, March 2004
- Soulard, C.; Rocquefelte, X.; Petit, P. -E.
- Inorganic Chemistry, Vol. 43, Issue 6
Pentagonal two-dimensional noble-metal dichalcogenide PdSSe for photocatalytic water splitting with pronounced optical absorption and ultrahigh anisotropic carrier mobility
journal, January 2021
- Xiao, Feng; Lei, Wen; Wang, Wei
- Journal of Materials Chemistry C, Vol. 9, Issue 24
Van der Waals direction transformation induced by shear strain in layered PdSe2
journal, April 2021
- Lv, Peng; Tang, Gang; Liu, Yanyu
- Extreme Mechanics Letters, Vol. 44
Anisotropic in-plane thermal conductivity of black phosphorus nanoribbons at temperatures higher than 100 K
journal, October 2015
- Lee, Sangwook; Yang, Fan; Suh, Joonki
- Nature Communications, Vol. 6, Issue 1
Spintronics and pseudospintronics in graphene and topological insulators
journal, April 2012
- Pesin, Dmytro; MacDonald, Allan H.
- Nature Materials, Vol. 11, Issue 5
2D materials and van der Waals heterostructures
journal, July 2016
- Novoselov, K. S.; Mishchenko, A.; Carvalho, A.
- Science, Vol. 353, Issue 6298
Large tunability of lattice thermal conductivity of monolayer silicene via mechanical strain
journal, February 2016
- Xie, Han; Ouyang, Tao; Germaneau, Éric
- Physical Review B, Vol. 93, Issue 7
3D Anisotropic Thermal Conductivity of Exfoliated Rhenium Disulfide
journal, July 2017
- Jang, Hyejin; Ryder, Christopher R.; Wood, Joshua D.
- Advanced Materials, Vol. 29, Issue 35
Strain Modulated Electronic, Mechanical, and Optical Properties of the Monolayer PdS 2 , PdSe 2 , and PtSe 2 for Tunable Devices
journal, April 2018
- Deng, Shuo; Li, Lijie; Zhang, Yan
- ACS Applied Nano Materials, Vol. 1, Issue 4
Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5
journal, November 2016
- Mukhopadhyay, Saikat; Lindsay, Lucas; Singh, David J.
- Scientific Reports, Vol. 6, Issue 1
Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
journal, January 2015
- Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
- Physical Chemistry Chemical Physics, Vol. 17, Issue 7
Few-Layer PdSe 2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence
journal, June 2018
- Sun, Minglei; Chou, Jyh-Pin; Shi, Lihong
- ACS Omega, Vol. 3, Issue 6
Physical insights on the low lattice thermal conductivity of AgInSe2
journal, July 2021
- Zhu, Yingcai; Wei, Bin; Liu, Junyan
- Materials Today Physics, Vol. 19
The electronic properties of graphene
journal, January 2009
- Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
- Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
Anisotropic Phonon Response of Few‐Layer PdSe 2 under Uniaxial Strain
journal, July 2020
- Luo, Weijun; Oyedele, Akinola D.; Gu, Yiyi
- Advanced Functional Materials, Vol. 30, Issue 35
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
In-Plane Anisotropic Thermal Conductivity of Few-Layered Transition Metal Dichalcogenide Td-WTe 2
journal, December 2018
- Chen, Yu; Peng, Bo; Cong, Chunxiao
- Advanced Materials, Vol. 31, Issue 7
Broadband image sensor array based on graphene–CMOS integration
journal, May 2017
- Goossens, Stijn; Navickaite, Gabriele; Monasterio, Carles
- Nature Photonics, Vol. 11, Issue 6
Penta-graphene: A new carbon allotrope
journal, February 2015
- Zhang, Shunhong; Zhou, Jian; Wang, Qian
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
High‐Performance, Room Temperature, Ultra‐Broadband Photodetectors Based on Air‐Stable PdSe 2
journal, April 2019
- Liang, Qijie; Wang, Qixing; Zhang, Qian
- Advanced Materials
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Black Arsenic: A Layered Semiconductor with Extreme In-Plane Anisotropy
journal, June 2018
- Chen, Yabin; Chen, Chaoyu; Kealhofer, Robert
- Advanced Materials, Vol. 30, Issue 30
Disparate Strain Dependent Thermal Conductivity of Two-dimensional Penta-Structures
journal, May 2016
- Liu, Huake; Qin, Guangzhao; Lin, Yuan
- Nano Letters, Vol. 16, Issue 6
First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene
journal, January 2015
- Gu, Xiaokun; Yang, Ronggui
- Journal of Applied Physics, Vol. 117, Issue 2
Anomalous interlayer vibrations in strongly coupled layered PdSe 2
journal, May 2018
- Puretzky, Alexander A.; Oyedele, Akinola D.; Xiao, Kai
- 2D Materials, Vol. 5, Issue 3
Flexural phonons and thermal transport in graphene
journal, September 2010
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 82, Issue 11