Tunable thermal conductivity of ternary alloy semiconductors from first-principles
| Autor: | Riccardo Rurali, Martí Raya-Moreno, Miguel Cruz-Irisson, Xavier Cartoixà, Francisco de Santiago, Álvaro Miranda |
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| Přispěvatelé: | Ministerio de Economía, Industria y Competitividad (España), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Physics
Acoustics and Ultrasonics Density-functional theory Condensed Matter Physics Ternary alloy Surfaces Coatings and Films Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Boltzmann transport equation Thermal conductivity Density functional theory Alloys Phonons Humanities |
| Zdroj: | Digital.CSIC: Repositorio Institucional del CSIC Consejo Superior de Investigaciones Científicas (CSIC) Digital.CSIC. Repositorio Institucional del CSIC instname |
| Popis: | We compute the thermal conductivity, κ, of five representative III–V ternary alloys—namely InxGa1 − xAs, GaAs1 − xPx, InAs1 − xSbx, GaAs1 − xNx, and GaP1 − xNx—in the whole range of compositions, and in zincblende and wurtzite crystal phases, using a first-principles approach and solving the phonon Boltzmann transport equation beyond the relaxation time approximation. We discuss the tunability of the thermal conductivity with the composition of the alloy, reporting a steep decrease in the thermal conductivity, followed by a wide plateau and a steep increase common in systems with lattice disorder. We also test the approximation consisting in considering impurities at small values of x as bare mass defects, neglecting their chemical identity, and discuss its validity. We acknowledge financial support by the Ministerio de Economía, Industria y Competitividad (MINECO) under Grant FEDER-MAT2017-90024-P and the Severo Ochoa Centres of Excellence Program under Grant CEX2019-000917-S, the Ministerio de Ciencia, Innovación y Universidades under Grant No. RTI2018-097876-B-C21 (MCIU/AEI/FEDER, UE), and by the Generalitat de Catalunya under Grant No. 2017 SGR 1506. MRM is supported by the Ministerio de Educación, Cultura y Deporte through the program of Formación de Profesorado Universitario under Grant No. FPU2016/02565. AM and MCI acknowledge financial support through the multidisciplinary project IPN-SIP 2020-2093 and 2021-0236. FDS acknowledges financial support from scholarships CONACYT-Movilidad and BEIFI-IPN. We thank the Centro de Supercomputación de Galicia (CESGA) for the use of their computational resources. RR thanks Marta De Luca for useful discussions. |
| Databáze: | OpenAIRE |
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