Significantly suppressed thermal transport by doping In and Al atoms in gallium nitride

Abstract

Thermal transport plays a key role in the working stability of gallium nitride (GaN) based optoelectronic devices, where doping has been widely employed for practical applications. However, it remains unclear how doping affects thermal transport. In this study, based on first-principles calculations, we studied the doping effect on the thermal transport properties of GaN by substituting Ga with In/Al atoms. The thermal conductivities at 300 K along the in-plane(out-of-plane) directions of In- and Al-doped GaN are calculated to be 7.3(8.62) and 12.45(11.80) W m⁻¹ K⁻¹, respectively, which are more than one order of magnitude lower compared to that of GaN [242(239) W m⁻¹ K⁻¹]. From the analysis of phonon transport properties, we find that the low phonon group velocity and small phonon relaxation time dominate the degenerated thermal conductivity, which originated from the strong phonon anharmonicity of In/Al-doped GaN. Furthermore, by examining the crystal structure and electronic properties, the lowered thermal conductivity is revealed lying in the strong polarization of In–N and Al–N bonds, which is due to the large difference in electronegativity of In/Al and N atoms. The results achieved in this study have guiding significance to the thermal transport design of GaN-based optoelectronic devices.