β-Ga2O3 is a promising candidate for
high-performance devices such as high-power electronics, but the low
lattice thermal conductivity κ seriously hinders its application.
In this paper, by comparing the κ at 200–700 K calculated
by the temperature-dependent and fixed second- and third-order force
constants, the softening of optical phonons and the weakening of anharmonicity
with increasing temperature are revealed. The lattice thermal conductivity
along the crystal orientation [010] ([100] and [001]) is significantly
increased from 23.74 W/mK (10.02 and 12.00 W/mK) to 35.58 W/mK (16.76
and 18.38 W/mK) due to the application of 4% compressive uniaxial
strain along the y(z) direction.
The improvement of thermal transport properties is attributed to the
increase in heat capacity, phonon group velocity, and relaxation time
caused by the decrease in volume, strengthening of polar bonds, and
decrease in three-phonon scattering channels, respectively. It is
worth noting that the compression along different directions causes
a change in different bond angles, which leads to the improvement
or reduction of crystal symmetry and further leads to anisotropic
changes in anharmonicity. Our results pave the way for further mechanism
research and strain engineering of thermal transport properties of
β-Ga2O3 and guiding novel design for the
application of β-Ga2O3-based materials.