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05-07-2023 | Original Article

Phonon thermal transport properties of XB₂ (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

Authors: Sen Liu, Zheng Chang, Xiao-Liang Zhang, Kun-Peng Yuan, Yu-Fei Gao, Da-Wei Tang

Published in: Rare Metals | Issue 9/2023

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Abstract

XB₂ (X = Mg and Al) compounds have drawn great attention for their superior electronic characteristics and potential applications in semiconductors and superconductors. The study of phonon thermal transport properties of XB₂ is significant to their application and mechanism behind research. In this work, the phonon thermal transport properties of three-dimensional (3D) and two-dimensional (2D) XB₂ were studied by first-principles calculations. After considering the electron–phonon interaction (EPI), the thermal conductivities (TCs) of 3D MgB₂ and 3D AlB₂ decrease by 29% and 16% which is consistent with experimental values. Moreover, the underlying mechanisms of reduction on lattice TCs are the decrease in phonon lifetime and heat capacity when considering quantum confinement effect. More importantly, we are surprised to find that there is a correlation between quantum confinement effect and EPI. The quantum confinement will change the phonon and electron characteristics which has an impact on EPI. Overall, our work is expected to provide insights into the phonon thermal transport properties of XB₂ compounds considering EPI and quantum confinement effect.

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[1]

Gajda D, Zaleski AJ, Morawski AJ, Małecka M, Nenkov K, Rindfleisch M, Hossain MS, Czujko T. Effect of heat treatments under high isostatic pressure on the transport critical current density at 4.2 K and 20 K in doped and undoped MgB₂ wires. Materials. 2021;14:5152. https://doi.org/10.3390/ma14185152.CrossRef

[2]

Prikhna T, Eisterer M, Rindfleisch M, Ponomaryov SS, Tomsic M, Romaka VV, Moshchil V, Kozyrev A, Karpets M, Shaternik A. Manufacturing, structure, properties of MgB₂-based materials. J Supercond Nov Magn. 2019;32:3115. https://doi.org/10.1007/s10948-019-5062-z.CrossRef

[3]

Vinod K, Kumar RGA, Syamaprasad U. Prospects for MgB₂ superconductors for magnet application. Supercond Sci Technol. 2007;20:R1.CrossRef

[4]

Tomsic M, Rindfleisch M, Yue J, McFadden K, Phillips J, Sumption MD, Bhatia M, Bohnenstiehl S, Collings EW. Overview of MgB₂ superconductor applications. Int J Appl Ceram Technol. 2007;4:250. https://doi.org/10.1111/j.1744.2007.02138.x.CrossRef

[5]

Kim YG, Kim JM, Kim KH, Noh HS, Kim HS, Hwang DY, Lee HG. Enhancement of charging and discharging rates for partially insulated MgB₂ magnets composed of Cr-coated MgB₂ superconducting wires. Results Phys. 2019;15:102754. https://doi.org/10.1016/j.rinp.2019.102754.CrossRef

[6]

Patel D, Matsumoto A, Kumakura H, Maeda M, Kim SH, Al Hossain MS, Choi S, Kim JH. MgB₂ for MRI applications: dual sintering induced performance variations in in situ and IMD processed MgB₂ conductors. J Mater Chem C. 2020;8:2507. https://doi.org/10.1039/C9TC06114B.CrossRef

[7]

Pan WY, Bao QW, Mao YJ, Liu BH, Li ZP. Low-temperature synthesis of nanosized metal borides through reaction of lithium borohydride with metal hydroxides or oxides. J Alloys Compd. 2015;651:666. https://doi.org/10.1016/j.jallcom.2015.08.149.CrossRef

[8]

Jiang C, Ma Y, Zhao F, Wei L, Zhang H, Pei C. Synthesis and characterisation of AlB₂ nanopowders by solid state reaction. Micro Nano Lett. 2014;9:132. https://doi.org/10.1049/mnl.2013.0665.CrossRef

[9]

Sun X, Liu X, Yin J, Yu J, Li Y, Hang Y, Zhou X, Yu M, Li J, Tai G, Guo W. Two-dimensional boron crystals: structural stability, tunable properties, fabrications and applications. Adv Funct Mater. 2017;27:1603300. https://doi.org/10.1002/adfm.201603300.CrossRef

[10]

Humood M, Meyer JL, Verkhoturov SV, Ozkan T, Eller M, Schweikert EA, Economy J, Polycarpou AA. 2D AlB₂ flakes for epitaxial thin film growth. J Mater Res. 2018;33:2318. https://doi.org/10.1557/jmr.2018.173.CrossRef

[11]

Bekaert J, Aperis A, Partoens B, Oppeneer PM, Milošević MV. Evolution of multigap superconductivity in the atomically thin limit: strain-enhanced three-gap superconductivity in monolayer MgB₂. Phys Rev B. 2017;96:094510. https://doi.org/10.1103/PhysRevB.96.094510.CrossRef

[12]

Zhao Y, Lian C, Zeng S, Dai Z, Meng S, Ni J. Two-gap and three-gap superconductivity in AlB₂-based films. Phys Rev B. 2019;100:094516. https://doi.org/10.1103/PhysRevB.103.094516.CrossRef

[13]

Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, Sohier T, Castelli IE, Cepellotti A, Pizzi G, Marzari N. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nat Nanotechnol. 2018;13:246. https://doi.org/10.1038/s41565-017-0035-5.CrossRef

[14]

Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y, Akimitsu J. Superconductivity at 39 K in magnesium diboride. Nature. 2001;410:63. https://doi.org/10.1038/35065039.CrossRef

[15]

Cheng C, Duan MY, Wang Z, Zhou XL. AlB₂ and MgB₂: a comparative study of their electronic, phonon and superconductivity properties via first principles. Philos Mag. 2020;100:2275. https://doi.org/10.1080/14786435.2020.1748246.CrossRef

[16]

Bardeen J, Cooper LN, Schrieffer JR. Theory of superconductivity. Phys Rev. 1957;108:1175. https://doi.org/10.1103/PhysRev.108.1175.CrossRef

[17]

Yang JY, Qin G, Hu M. Nontrivial contribution of Fröhlich electron-phonon interaction to lattice thermal conductivity of wurtzite GaN. Appl Phys Lett. 2016;109:242103. https://doi.org/10.1063/1.4971985.CrossRef

[18]

Yang X, Jena A, Meng F, Wen S, Ma J, Li X, Li W. Indirect electron-phonon interaction leading to significant reduction of thermal conductivity in graphene. Mater Today Phys. 2021;18:100315. https://doi.org/10.1016/j.mtphys.2020.100315.CrossRef

[19]

Chen Y, Ma J, Li W. Understanding the thermal conductivity and Lorenz number in tungsten from first principles. Phys Rev B. 2019;99:020305. https://doi.org/10.1103/PhysRevB.99.020305.CrossRef

[20]

Zeng J, He X, Liang S-J, Liu E, Sun Y, Pan C, Wang Y, Cao T, Liu X, Wang C, Zhang L, Yan S, Su G, Wang Z, Watanabe K, Taniguchi T, Singh DJ, Zhang L, Miao F. Experimental identification of critical condition for drastically enhancing thermoelectric power factor of two-dimensional layered materials. Nano Lett. 2018;18:7538. https://doi.org/10.1021/acs.nanolett.8b03026.CrossRef

[21]

Chang Z, Liu K, Sun Z, Yuan K, Cheng S, Gao Y, Zhang X, Chen S, Zhang H, Wang N. First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga₂I₂S₂ at room temperature. Int J Extreme Manuf. 2022;4:025001. https://doi.org/10.1088/2631-7990/ac5f0f.CrossRef

[22]

Chen J, Xu X, Zhou J, Li B. Interfacial thermal resistance: past, present, and future. Rev Mod Phys. 2022;94:025002. https://doi.org/10.1103/RevModPhys.94.025002.CrossRef

[23]

Yu C, Hu Y, He J, Lu S, Li D, Chen J. Strong four-phonon scattering in monolayer and hydrogenated bilayer BAs with horizontal mirror symmetry. Appl Phys Lett. 2022;120:132201. https://doi.org/10.1063/5.0086608.CrossRef

[24]

Ouyang Y, Yu C, He J, Jiang P, Ren W, Chen J. Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential. Phys Rev B. 2022;105:115202. https://doi.org/10.1103/PhysRevB.105.115202.CrossRef

[25]

Bauer E, Paul C, Berger S, Majumdar S, Michor H, Giovannini M, Saccone A, Bianconi A. Thermal conductivity of superconducting MgB₂. J Phys Condens Matter. 2001;13:L487. https://doi.org/10.1088/0953-8984/13/22/107.CrossRef

[26]

Devi JM, Ramachandran K. Thermal conductivity of MgB₂ in normal state. Int J Mod Phys B. 2005;19:2197. https://doi.org/10.1142/S0217979205029821.CrossRef

[27]

Wang XJ, Mori T, Kuzmych-Ianchuk I, Michiue Y, Yubuta K, Shishido T, Grin T, Okada S, Cahill DG. Thermal conductivity of layered borides: the effect of building defects on the thermal conductivity of TmAlB₄ and the anisotropic thermal conductivity of AlB₂. APL Mater. 2014;2:046113. https://doi.org/10.1063/1.4871797.CrossRef

[28]

Choi HJ, Roundy D, Sun H, Cohen ML, Louie SG. The origin of the anomalous superconducting properties of MgB₂. Nature. 2002;418:758. https://doi.org/10.1038/nature00898.CrossRef

[29]

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Corso AD, Gironcoli Sd, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter. 2009;21:395502. https://doi.org/10.1088/0953-8984/21/39/395502.CrossRef

[30]

Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko H-Y, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen H-V, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S. Advanced capabilities for materials modelling with QUANTUM ESPRESSO. J Phys Condens Matter. 2017;29:465901. https://doi.org/10.1088/1361-648X/aa8f79.CrossRef

[31]

Hamann DR. Optimized norm-conserving Vanderbilt pseudopotentials. Phys Rev B. 2013;88:085117. https://doi.org/10.1103/PhysRevB.88.085117.CrossRef

[32]

Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77:3865. https://doi.org/10.1103/PhysRevLett.77.3865.CrossRef

[33]

Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures. Phys Rev B. 2008;78:134106. https://doi.org/10.1103/PhysRevB.78.134106.CrossRef

[34]

Poncé S, Margine ER, Verdi C, Giustino F. EPW: electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions. Comput Phys Commun. 2016;209:116. https://doi.org/10.1016/j.cpc.2016.07.028.CrossRef

[35]

Giustino F, Cohen ML, Louie SG. Electron-phonon interaction using Wannier functions. Phys Rev B. 2007;76:165108. https://doi.org/10.1103/PhysRevB.76.165108.CrossRef

[36]

Margine ER, Giustino F. Anisotropic Migdal-Eliashberg theory using Wannier functions. Phys Rev B. 2013;87:024505. https://doi.org/10.1103/PhysRevB.87.024505.CrossRef

[37]

Bohnen KP, Heid R, Renker B. Phonon dispersion and electron-phonon coupling in MgB₂ and AlB₂. Phys Rev Lett. 2001;86:5771. https://doi.org/10.1103/PhysRevLett.86.5771.CrossRef

[38]

Mostofi AA, Yates JR, Lee Y-S, Souza I, Vanderbilt D, Marzari N. wannier90: a tool for obtaining maximally-localised Wannier functions. Comput Phys Commun. 2008;178:685. https://doi.org/10.1016/j.cpc.2007.11.016.CrossRef

[39]

Liao B, Qiu B, Zhou J, Huberman S, Esfarjani K, Chen G. Significant reduction of lattice thermal conductivity by the electron-phonon interaction in silicon with high carrier concentrations: a first-principles study. Phys Rev Lett. 2015;114:115901. https://doi.org/10.1103/PhysRevLett.114.115901.CrossRef

[40]

Li W, Carrete J, Katcho NA, Mingo N. ShengBTE: a solver of the Boltzmann transport equation for phonons. Comput Phys Commun. 2014;185:1747. https://doi.org/10.1016/j.cpc.2014.02.015.CrossRef

[41]

Kong Y, Dolgov OV, Jepsen O, Andersen OK. Electron-phonon interaction in the normal and superconducting states of MgB₂. Phys Rev B. 2001;64:020501. https://doi.org/10.1103/PhysRevB.64.020501.CrossRef

[42]

d’Astuto M, Heid R, Renker B, Weber F, Schober H, De la Peña-Seaman O, Karpinski J, Zhigadlo ND, Bossak A, Krisch M. Nonadiabatic effects in the phonon dispersion of Mg_1-_xAl_xB₂. Phys Rev B. 2016;93:180508. https://doi.org/10.1103/PhysRevB.93.180508.CrossRef

[43]

Yildirim T, Gülseren O, Lynn JW, Brown CM, Udovic TJ, Huang Q, Rogado N, Regan KA, Hayward MA, Slusky JS, He T, Haas MK, Khalifah P, Inumaru K, Cava RJ. Giant anharmonicity and nonlinear electron-phonon coupling in MgB₂: a combined first-principles calculation and neutron scattering study. Phys Rev Lett. 2001;87:037001. https://doi.org/10.1103/PhysRevLett.87.037001.CrossRef

[44]

Novko D, Caruso F, Draxl C, Cappelluti E. Ultrafast hot phonon dynamics in MgB₂ driven by anisotropic electron-phonon coupling. Phys Rev Lett. 2020;124:077001. https://doi.org/10.1103/PhysRevLett.124.077001.CrossRef

[45]

Lakew B, Aslam S, Brasunas J, Cao N, Costen N, La A, Nyguyen L, Stevenson T, Waczynski A. MgB₂ thin-film bolometer for applications in far-infrared instruments on future planetary missions. Phys C Supercond. 2012;483:119. https://doi.org/10.1016/j.physc.2012.08.007.CrossRef

[46]

Zhou JJ, Park J, Lu IT, Maliyov I, Tong X, Bernardi M. Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics. Comput Phys Commun. 2021;264:107970. https://doi.org/10.1016/j.cpc.2021.107970.CrossRef

[47]

Mostofi AA, Yates JR, Pizzi G, Lee Y-S, Souza I, Vanderbilt D, Marzari N. An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions. Comput Phys Commun. 2014;185:2309. https://doi.org/10.1016/j.cpc.2014.05.003.CrossRef

[48]

Tian BZ, Jiang XP, Chen J, Gao H, Wang ZG, Tang J, Zhou DL, Yang L, Chen ZG. Low lattice thermal conductivity and enhanced thermoelectric performance of SnTe via chemical electroless plating of Ag. Rare Metals. 2021. https://doi.org/10.1007/s12598-021-01805-1.CrossRef

[49]

Hicks LD, Harman TC, Dresselhaus MS. Use of quantum-well superlattices to obtain a high figure of merit from nonconventional thermoelectric materials. Appl Phys Lett. 1993;63:3230. https://doi.org/10.1063/1.110207.CrossRef

[50]

Hicks LD, Dresselhaus MS. Effect of quantum-well structures on the thermoelectric figure of merit. Phys Rev B. 1993;47:12727. https://doi.org/10.1103/PhysRevB.47.12727.CrossRef

[51]

Callaway J. Model for lattice thermal conductivity at low temperatures. Phys Rev. 1959;113:1046. https://doi.org/10.1103/PhysRev.113.1046.CrossRef

[52]

Li W, Mingo N. Thermal conductivity of fully filled skutterudites: role of the filler. Phys Rev B. 2014;89:184304. https://doi.org/10.1103/PhysRevB.89.184304.CrossRef

[53]

Yuan K, Zhang X, Tang D, Hu M. Anomalous pressure effect on the thermal conductivity of ZnO, GaN, and AlN from first-principles calculations. Phys Rev B. 2018;98:144303. https://doi.org/10.1103/PhysRevB.98.144303.CrossRef

[54]

Tang D-S, Qin G-Z, Hu M, Cao B-Y. Thermal transport properties of GaN with biaxial strain and electron-phonon coupling. J Appl Phys. 2020;127:035102. https://doi.org/10.1063/1.5133105.CrossRef

[55]

Noffsinger J, Cohen ML. First-principles calculation of the electron-phonon coupling in ultrathin Pb superconductors: suppression of the transition temperature by surface phonons. Phys Rev B. 2010;81:214519. https://doi.org/10.1103/PhysRevB.81.214519.CrossRef

[56]

Huang GQ. Electronic structures, surface phonons, and electron-phonon interactions of Al(100) and Al(111) thin films from density functional perturbation theory. Phys Rev B. 2008;78:214514. https://doi.org/10.1103/PhysRevB.78.214514.CrossRef

[57]

Saniz R, Partoens B, Peeters FM. Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors: a green function approach. Phys Rev B. 2013;87:064510. https://doi.org/10.1103/PhysRevB.87.064510.CrossRef

Title: Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction
Authors: Sen Liu
Zheng Chang
Xiao-Liang Zhang
Kun-Peng Yuan
Yu-Fei Gao
Da-Wei Tang
Publication date: 05-07-2023
Publisher: Nonferrous Metals Society of China
Published in: Rare Metals / Issue 9/2023
Print ISSN: 1001-0521
Electronic ISSN: 1867-7185
DOI: https://doi.org/10.1007/s12598-023-02301-4

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