Prediction of Bi2Te3-Sb2Te3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Roy Chowdhury, Prabudhya; Shi, Jingjing; Feng, Tianli; Ruan, Xiulin

doi:10.1021/acsami.0c17851

Title: Prediction of Bi₂Te₃-Sb₂Te₃ Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Journal Article · Tue Jan 12 00:00:00 EST 2021 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.0c17851· OSTI ID:1764459

^[1]; Shi, Jingjing ^[2];

^[3];

^[1]

Purdue Univ., West Lafayette, IN (United States)
Georgia Institute of Technology, Atlanta, GA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Bismuth telluride (Bi₂Te₃) and its alloys with antimony telluride (Sb₂Te₃) have long been considered to be the best room-temperature bulk thermoelectric (TE) materials. In recent decades, proof-of-concept demonstrations on Bi₂Te₃-Sb₂Te₃ nanostructures have shown high TE performance due to reduction in lattice thermal conductivities. Particularly, ultra-low thermal conductivities have been observed in Bi₂Te₃-Sb₂Te₃ 1D superlattices, leading to thermoelectric figures of merit (ZT) as high as 2.4. In contrast, very few computational studies have been performed to provide insight into the phonon transport across these nanostructures. In this work, we use non-equilibrium molecular dynamics simulations with previously developed force fields to simulate thermal transport across Bi₂Te₃-Sb₂Te₃ interfaces and superlattices. We first calculate the thermal conductance associated with a Bi₂Te₃-Sb₂Te₃ interface across a temperature range of 200–400 K. Furthermore, the values are also compared with thermal conductances calculated by a modified Landauer transport formalism using phonon transmission coefficients obtained from the diffuse mismatch model. Our results show that inelastic scattering processes contribute to an increase in interfacial thermal conductance at higher temperatures. Finally, we calculate the thermal conductivities of Bi₂Te₃-Sb₂Te₃ superlattices with varying period lengths from 2 to 18 nm. A minimum thermal conductivity of 0.27 W/mK is observed at a period length of 4 nm, which is attributed to the competition between incoherent and coherent phonon transport regimes. In comparison with previous experimental measurements in the literature, our results show good agreement with respect to the range of thermal conductivity values and the period length corresponding to the minimum superlattice thermal conductivity.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); Defense Advanced Research Projects Agency (DARPA)

Grant/Contract Number:: AC05-00OR22725; HR0011-15-2-0037

OSTI ID:: 1764459

Journal Information:: ACS Applied Materials and Interfaces, Vol. 13, Issue 3; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Thermal conductivity of symmetrically strained Si/Ge superlattices Borca-Tasciuc, Theodorian; Liu, Weili; Liu, Jianlin Superlattices and Microstructures, Vol. 28, Issue 3 https://doi.org/10.1006/spmi.2000.0900	journal	September 2000
Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration Gordiz, Kiarash; Henry, Asegun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23139	journal	March 2016
Thermoelectric Nanowires Based on Bismuth Telluride Khedim, M. Ben; Cagnon, L.; Serradeil, V. Materials Today: Proceedings, Vol. 2, Issue 2 https://doi.org/10.1016/j.matpr.2015.05.082	journal	January 2015
Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride Huang, Bao-Ling; Kaviany, Massoud Physical Review B, Vol. 77, Issue 12 https://doi.org/10.1103/PhysRevB.77.125209	journal	March 2008
Thermoelectric transport in Bi $_{2}$ Te $_{3}$ /Sb $_{2}$ Te $_{3}$ superlattices Hinsche, N. F.; Yavorsky, B. Yu.; Gradhand, M. Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085323	journal	August 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Equilibrium Molecular Dynamics Simulations on Interfacial Phonon Transport Chalopin, Yann; Rajabpour, Ali; Han, Haoxue Annual Review of Heat Transfer, Vol. 17, Issue N/A https://doi.org/10.1615/AnnualRevHeatTransfer.2014007292	journal	January 2014
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki Physical Review Letters, Vol. 115, Issue 20 https://doi.org/10.1103/PhysRevLett.115.205901	journal	November 2015
Thermal Conductivity of Graphene-hBN Superlattice Ribbons Felix, Isaac M.; Pereira, Luiz Felipe C. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-20997-8	journal	February 2018
Enhancement of Thermoelectric Properties in Bi-Sb-Te Alloy Nanowires by Pulsed Electrodeposition Li, Liang; Xu, Sichao; Li, Guanghai Energy Technology, Vol. 3, Issue 8 https://doi.org/10.1002/ente.201500071	journal	June 2015
Diffuse mismatch model of thermal boundary conductance using exact phonon dispersion Reddy, Pramod; Castelino, Kenneth; Majumdar, Arun Applied Physics Letters, Vol. 87, Issue 21 https://doi.org/10.1063/1.2133890	journal	November 2005
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces Sääskilahti, K.; Oksanen, J.; Tulkki, J. Physical Review B, Vol. 90, Issue 13 https://doi.org/10.1103/PhysRevB.90.134312	journal	October 2014
Aspects of Thin-Film Superlattice Thermoelectric Materials, Devices, and Applications Böttner, Harald; Chen, Gang; Venkatasubramanian, Rama MRS Bulletin, Vol. 31, Issue 3 https://doi.org/10.1557/mrs2006.47	journal	March 2006
Thermoelectric and structural characterizations of individual electrodeposited bismuth telluride nanowires Mavrokefalos, Anastassios; Moore, Arden L.; Pettes, Michael T. Journal of Applied Physics, Vol. 105, Issue 10 https://doi.org/10.1063/1.3133145	journal	May 2009
Lattice thermal conductivity reduction and phonon localizationlike behavior in superlattice structures Venkatasubramanian, Rama Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.3091	journal	January 2000
Randomness-Induced Phonon Localization in Graphene Heat Conduction Hu, Shiqian; Zhang, Zhongwei; Jiang, Pengfei The Journal of Physical Chemistry Letters, Vol. 9, Issue 14 https://doi.org/10.1021/acs.jpclett.8b01653	journal	June 2018
Phonon wave interference in graphene and boron nitride superlattice Chen, Xue-Kun; Xie, Zhong-Xiang; Zhou, Wu-Xing Applied Physics Letters, Vol. 109, Issue 2 https://doi.org/10.1063/1.4958688	journal	July 2016
Minimum superlattice thermal conductivity from molecular dynamics Chen, Yunfei; Li, Deyu; Lukes, Jennifer R. Physical Review B, Vol. 72, Issue 17 https://doi.org/10.1103/PhysRevB.72.174302	journal	November 2005
The best nanoparticle size distribution for minimum thermal conductivity Zhang, Hang; Minnich, Austin J. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep08995	journal	March 2015
Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects Shao, Cheng; Bao, Hua Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep27492	journal	June 2016
Synthesis and Thermoelectric Properties of Compositional-Modulated Lead Telluride–Bismuth Telluride Nanowire Heterostructures Fang, Haiyu; Feng, Tianli; Yang, Haoran Nano Letters, Vol. 13, Issue 5 https://doi.org/10.1021/nl400319u	journal	April 2013
Thin-film thermoelectric devices with high room-temperature figures of merit Venkatasubramanian, Rama; Siivola, Edward; Colpitts, Thomas Nature, Vol. 413, Issue 6856, p. 597-602 https://doi.org/10.1038/35098012	journal	October 2001
Thermal conductivity in strain symmetrized Si/Ge superlattices on Si(111) Chakraborty, S.; Kleint, C. A.; Heinrich, A. Applied Physics Letters, Vol. 83, Issue 20 https://doi.org/10.1063/1.1628819	journal	November 2003
Machine learning maximized Anderson localization of phonons in aperiodic superlattices Roy Chowdhury, Prabudhya; Reynolds, Colleen; Garrett, Adam Nano Energy, Vol. 69 https://doi.org/10.1016/j.nanoen.2019.104428	journal	March 2020
Molecular dynamics calculation of the thermal conductivity of superlattices Daly, Brian C.; Maris, Humphrey J.; Imamura, K. Physical Review B, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevB.66.024301	journal	June 2002
Thermoelectric properties of individual electrodeposited bismuth telluride nanowires Zhou, Jianhua; Jin, Chuangui; Seol, Jae Hun Applied Physics Letters, Vol. 87, Issue 13 https://doi.org/10.1063/1.2058217	journal	September 2005
The General Utility Lattice Program ( GULP ) Gale, Julian D.; Rohl, Andrew L. Molecular Simulation, Vol. 29, Issue 5 https://doi.org/10.1080/0892702031000104887	journal	May 2003
Anisotropic Thermal Boundary Resistance across 2D Black Phosphorus: Experiment and Atomistic Modeling of Interfacial Energy Transport Li, Man; Kang, Joon Sang; Nguyen, Huu Duy Advanced Materials, Vol. 31, Issue 33 https://doi.org/10.1002/adma.201901021	journal	June 2019
Thermal conductivity of GaAs/AlAs superlattices and the puzzle of interfaces Termentzidis, Konstantinos; Chantrenne, Patrice; Duquesne, Jean-Yves Journal of Physics: Condensed Matter, Vol. 22, Issue 47 https://doi.org/10.1088/0953-8984/22/47/475001	journal	November 2010
Lattice thermal conductivity reduction in Bi $_{2}$ Te $_{3}$ quantum wires with smooth and rough surfaces: A molecular dynamics study Qiu, Bo; Sun, Lin; Ruan, Xiulin Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevB.83.035312	journal	January 2011
Beating the amorphous limit in thermal conductivity by superlattices design Mizuno, Hideyuki; Mossa, Stefano; Barrat, Jean-Louis Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14116	journal	September 2015
Ein Vergleich zwischen Bi2Te3 und Bi2Te2S Lange, Paul W. Die Naturwissenschaften, Vol. 27, Issue 8 https://doi.org/10.1007/BF01490284	journal	February 1939
Minimum Thermal Conductivity of Superlattices Simkin, M. V.; Mahan, G. D. Physical Review Letters, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevLett.84.927	journal	January 2000
Modeling heat transfer in Bi2Te3–Sb2Te3 nanostructures Pattamatta, Arvind; Madnia, Cyrus K. International Journal of Heat and Mass Transfer, Vol. 52, Issue 3-4 https://doi.org/10.1016/j.ijheatmasstransfer.2008.09.004	journal	January 2009
Multifunctional structural design of graphene thermoelectrics by Bayesian optimization Yamawaki, Masaki; Ohnishi, Masato; Ju, Shenghong Science Advances, Vol. 4, Issue 6 https://doi.org/10.1126/sciadv.aar4192	journal	June 2018
Refinement of the Sb ₂ Te ₃ and Sb ₂ Te ₂ Se structures and their relationship to nonstoichiometric Sb ₂ Te _{3− y} Se _y compounds Anderson, T. L.; Krause, H. B. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 5 https://doi.org/10.1107/S0567740874004729	journal	May 1974
Thermal conductivity prediction and analysis of few-quintuple Bi2Te3 thin films: A molecular dynamics study Qiu, Bo; Ruan, Xiulin Applied Physics Letters, Vol. 97, Issue 18 https://doi.org/10.1063/1.3514252	journal	November 2010
Enhanced thermoelectric performance of a quintuple layer of Bi ₂ Te ₃ Zhang, J.; Liu, H. J.; Cheng, L. Journal of Applied Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.4889921	journal	July 2014
Cross-plane thermal conductivity of (Ti,W)N/(Al,Sc)N metal/semiconductor superlattices Saha, Bivas; Koh, Yee Rui; Comparan, Jonathan Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045311	journal	January 2016
Preparation and thermoelectric transport properties of high-performance p-type Bi2Te3 with layered nanostructure Tang, Xinfeng; Xie, Wenjie; Li, Han Applied Physics Letters, Vol. 90, Issue 1 https://doi.org/10.1063/1.2425007	journal	January 2007
Syntheses and thermoelectric properties of Bi2Te3∕Sb2Te3 bulk nanocomposites with laminated nanostructure Cao, Y. Q.; Zhao, X. B.; Zhu, T. J. Applied Physics Letters, Vol. 92, Issue 14 https://doi.org/10.1063/1.2900960	journal	April 2008
On-chip cooling by superlattice-based thin-film thermoelectrics Chowdhury, Ihtesham; Prasher, Ravi; Lofgreen, Kelly Nature Nanotechnology, Vol. 4, Issue 4 https://doi.org/10.1038/nnano.2008.417	journal	January 2009
Enhanced thermoelectric performance in PbTe-based superlattice structures from reduction of lattice thermal conductivity Caylor, J. C.; Coonley, K.; Stuart, J. Applied Physics Letters, Vol. 87, Issue 2 https://doi.org/10.1063/1.1992662	journal	July 2005
Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials Qiu, Bo; Ruan, Xiulin Physical Review B, Vol. 80, Issue 16 https://doi.org/10.1103/PhysRevB.80.165203	journal	October 2009
A formalism for calculating the modal contributions to thermal interface conductance Gordiz, Kiarash; Henry, Asegun New Journal of Physics, Vol. 17, Issue 10 https://doi.org/10.1088/1367-2630/17/10/103002	journal	September 2015
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Lattice dynamics in Bi $_{2}$ Te $_{3}$ and Sb $_{2}$ Te $_{3}$ : Te and Sb density of phonon states Bessas, D.; Sergueev, I.; Wille, H. -C. Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224301	journal	December 2012
Bismuth Telluride Based Nanowires for Thermoelectric Power Generation Ng, I. K.; Kok, K. Y.; Rahman, C. Z. Che Abd Materials Today: Proceedings, Vol. 3, Issue 2 https://doi.org/10.1016/j.matpr.2016.01.086	journal	January 2016
Development of interatomic potentials for the complex binary compound ${Sb}_{2} {Te}_{3}$ and the prediction of thermal conductivity Roy Chowdhury, Prabudhya; Feng, Tianli; Ruan, Xiulin Physical Review B, Vol. 99, Issue 15 https://doi.org/10.1103/PhysRevB.99.155202	journal	April 2019
Lattice thermal conductivity of (Bi $_{1 - x}$ Sb $_{x}$ ) $_{2}$ Te $_{3}$ alloys with embedded nanoparticles Katcho, N. A.; Mingo, N.; Broido, D. A. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115208	journal	March 2012

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Title: Prediction of Bi2Te3-Sb2Te3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

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Title: Prediction of Bi₂Te₃-Sb₂Te₃ Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations