Crystal growth and characterization of the ultra-high temperature substrate $\mathrm{Ta_{1-x}Hf_{x}C_{0.5}}$

TL;DR

This study reports the crystal growth, structural characterization, and surface treatment of a new ultra-high temperature metallic substrate, $ ext{Ta}_{1-x} ext{Hf}_x ext{C}_{0.5}$, suitable for lattice-matched high-power electronics applications.

Contribution

It introduces a novel metallic substrate material with detailed structural analysis and surface preparation methods, advancing the development of lattice-matched substrates for Al-rich AGN semiconductors.

Findings

Large single crystal domains confirmed by Laue diffraction.

Layered crystal structure with specific lattice parameters identified.

Surface polishing reduces RMS roughness from 130 nm to 7 nm.

Abstract

Incorporation of $\mathrm{Al_{y}Ga_{1-y}N}$ (AGN) semiconductors into high power electronics offers efficiency improvements in power transmission, generation, and use, if approaches to eliminate the defects arising from film-lattice mismatch can be established. Here, we report the optical floating zone crystal growth of $\mathrm{Ta_{1-x}Hf_{x}C_{0.5}}$ (x = 0.2), a new metallic substrate material family lattice matched to the ultra-wide-band-gap, Al-rich side (y = 0.91) of the AGN solid solution. Laue diffraction demonstrates large single crystal domains in the as-grown boule. Single crystal x-ray diffraction at T = 213 K in conjunction with first principles calculations shows that the material adopts a layered crystal structure with AA-type stacking of (Ta/Hf)-C-(Ta/Hf) trilayers described in the trigonal space group P-3m1 (#164), with a = 3.1168(4) \r{A}, c = 4.9644(4) \r{A}, and $\beta$ = 120.0{\deg}. X-ray photoelectron spectroscopy (XPS) measurements show the Hf:Ta ratio to be close to the nominal value of 0.8:0.2 in the grown crystal. Density Functional Theory calculations reveal that this structure is stabilized by the low energy of carbon-vacancy formation of a hypothetical $\mathrm{(Ta/Hf)_{1}C_{1}}$ anti-NiAs structure type, and imply flexibility in interface structure with an overlayer nitride film. A surface preparation/polishing procedure is developed that reduces root mean square (RMS) surface roughness from as-cut 130 nm to 7 nm as measured by atomic force microscopy. Scanning electron microscopy shows the presence of a native surface oxide, removed by polishing, along with carbon-rich pits. Time-domain thermoreflectance measurements show a room temperature thermal conductivity of $\kappa$ = 18.1(4) W m-1 K-1. These results provide key first steps for utilizing metallic, lattice matched, substrates for the growth of Al-rich AGN semiconductors.