Tunable thermal conductivity of ternary alloy semiconductors from first-principles
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...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/243521 |
| Acceso en línea: | http://hdl.handle.net/10261/243521 |
| Access Level: | acceso abierto |
| Palabra clave: | Thermal conductivity Phonons Density functional theory Alloys Boltzmann transport equation |
| Sumario: | 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. |
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