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论文类型：期刊论文

发表时间：2018-12-28

发表刊物：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录刊物：SCIE

卷号：20

期号：48

页面范围：30331-30339

ISSN号：1463-9076

摘要：In this paper, the variation of the lattice thermal conductivity of GaAs under pressure within the range of 0-20 GPa at room temperature is investigated by combining first-principles calculations with an iterative solution of the phonon Boltzmann transport equation. Firstly, we calculated the lattice thermal conductivity of GaAs at 12 GPa, which increases by more than 37% in comparison with that under atmospheric pressure. The detailed analysis of phonon heat transport properties shows that the pressure contributes to increased phonon group velocity coupled with decreased phonon relaxation time, resulting in the pressure-induced nonlinear increase of the thermal conductivity of zinc blende GaAs. Besides, not only the structure but also the phonon heat transport properties of GaAs transform from isotropic to anisotropic beyond the phase transition pressure. This study provides a quantitative understanding of the thermal conductivity of GaAs considering pressure-induced phase transitions and highlights the importance of pressure in tuning lattice thermal conductivity, especially in pressure-induced phase change materials.