Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction

Abstract

While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature conditions. Most previous studies only focused on the phononic contribution, and neglected the electronic part. Meanwhile, the treatment on phonon transport is not rigorous as a few ingredients, such as four-phonon scatterings, phonon renormalization and thermal expansion, are ignored. In this paper, we present a Boltzmann transport equation study on high-temperature thermal conduction in bulk silicon by considering the effects of both phonons and electrons, and explore the role of the missing parts in the previous studies on the thermal conductivity at elevated temperature. For the phonon transport, four-phonon scattering is found to considerably reduce the thermal conductivity when the temperature is larger than 700 K, while the effects of phonon renormalization and thermal expansion on phononic thermal conductivity are negligible. Bipolar contribution to the electronic thermal conductivity calculated from first-principles is implemented for the first time. More than 25% of heat is shown to be conducted by electrons at 1500 K. The computed total thermal conductivity of silicon faithfully reproduces the measured data. The approach presented in this paper is expected to be applied to other high-temperature functional materials, and the results could serve as benchmarks and help to explain the high-temperature phonon and electron transport phenomena.

arXiv comment6 figures, 23 pages

References in corpus (20)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally localized Wannier functions: Theory and applications
• Electron-phonon interactions from first principles
• Distribution of phonon lifetime in Brillouin zone
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
• Ab initio variational approach for evaluating lattice thermal conductivity
• First-Principles Prediction of Phononic Thermal Conductivity of Silicene: a Comparison with Graphene
• A comprehensive first-principles analysis of phonon thermal conductivity and electron-phonon coupling in different metals
• First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
• Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids
• Intrinsic localized mode and low thermal conductivity of PbSe
• A revisit to phonon-phonon scattering in single-layer graphene
• A nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
• A relaxation time model for efficient and accurate prediction of lattice thermal conductivity

Cited by in corpus (1)

• Thermal conductivity and Lorenz ratio of metals at intermediate temperature: a first-principles analysis