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Register a new userInfluence of Polymorphism on the Electronic Structure of Ga$_2$O$_3$
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The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its fundamental properties beyond the main $beta$-phase. Here, three polymorphs of Ga$_2$O$_3$, $alpha$, $beta$ and $varepsilon$, are investigated using X-ray diffraction, X-ray photoelectron and absorption spectroscopy, and ab initio theoretical approaches to gain insights into their structure - electronic structure relationships. Valence and conduction electronic structure as well as semi-core and core states are probed, providing a complete picture of the influence of local coordination environments on the electronic structure. State-of-the-art electronic structure theory, including all-electron density functional theory and many-body perturbation theory, provide detailed understanding of the spectroscopic results. The calculated spectra provide very accurate descriptions of all experimental spectra and additionally illuminate the origin of observed spectral features. This work provides a strong basis for the exploration of the Ga$_2$O$_3$ polymorphs as materials at the heart of future electronic device generations.
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I use first principles calculations to investigate the thermal conductivity of $beta$-In$_2$O$_3$ and compare the results with that of $alpha$-Al$_2$O$_3$, $beta$-Ga$_2$O$_3$, and KTaO$_3$. The calculated thermal conductivity of $beta$-In$_2$O$_3$ agrees well with the experimental data obtain recently, which found that the low-temperature thermal conductivity in this material can reach values above 1000 W/mK. I find that the calculated thermal conductivity of $beta$-Ga$_2$O$_3$ is larger than that of $beta$-In$_2$O$_3$ at all temperatures, which implies that $beta$-Ga$_2$O$_3$ should also exhibit high values of thermal conductivity at low temperatures. The thermal conductivity of KTaO$_3$ calculated ignoring the temperature-dependent phonon softening of low-frequency modes give high-temperature values similar that of $beta$-Ga$_2$O$_3$. However, the calculated thermal conductivity of KTaO$_3$ does not increase as steeply as that of the binary compounds at low temperatures, which results in KTaO$_3$ having the lowest low-temperature thermal conductivity despite having acoustic phonon velocities larger than that of $beta$-Ga$_2$O$_3$ and $beta$-In$_2$O$_3$. I attribute this to the fact that the acoustic phonon velocities at low frequencies in KTaO$_3$ is less uniformly distributed because its acoustic phonon branches are more dispersive compared to the binary oxides, which causes enhanced momentum loss even during the normal phonon-phonon scattering processes. I also calculate thermal diffusivity using the theoretically obtained thermal conductivity and heat capacity and find that all four materials exhibit the expected $T^{-1}$ behavior at high temperatures. Additionally, the calculated ratio of the average phonon scattering time to Planckian time is larger than the lower bound of 1 that has been observed empirically in numerous other materials.
We investigated the unoccupied part of the electronic structure of the oxygen-deficient hafnium oxide (HfO$_{sim1.8}$) using soft x-ray absorption spectroscopy at O $K$ and Hf $N_3$ edges. Band-tail states beneath the unoccupied Hf 5$d$ band are observed in the O $K$-edge spectra; combined with ultraviolet photoemission spectrum, this indicates the non-negligible occupation of Hf 5$d$ state. However, Hf $N_3$-edge magnetic circular dichroism spectrum reveals the absence of a long-range ferromagnetic spin order in the oxide. Thus the small amount of $d$ electron gained by the vacancy formation does not show inter-site correlation, contrary to a recent report [M. Venkatesan {it et al.}, Nature {bf 430}, 630 (2004)].
Based on first-principles calculations, we show that the maximum reachable concentration $x$ in the (Ga$_{1-x}$In$_x$)$_2$O$_3$ alloy in the low-$x$ regime (i.e. In solubility in $beta$-Ga$_2$O$_3$) is around 10%. We then calculate the band alignment at the (100) interface between $beta$-Ga$_2$O$_3$ and (Ga$_{1-x}$In$_x$)$_2$O$_3$ at 12%, the nearest computationally treatable concentration. The alignment is strongly strain-dependent: it is of type-B staggered when the alloy is epitaxial on Ga$_2$O$_3$, and type-A straddling in a free-standing superlattice. Our results suggest a limited range of applicability of low-In-content GaInO alloys.
We perform detailed muon spin rotation ($mu$SR) measurements in the classic antiferromagnet Fe$_2$O$_3$ and explain the spectra by considering dynamic population and dissociation of charge-neutral muon-polaron complexes. We show that charge-neutral muon states in Fe$_2$O$_3$, despite lacking the signatures typical of charge-neutral muonium centers in nonmagnetic materials, have a significant impact on the measured $mu$SR frequencies and relaxation rates. Our identification of such polaronic muon centers in Fe$_2$O$_3$ suggests that isolated hydrogen (H) impurities form analogous complexes, and that H interstitials may be a source of charge carrier density in Fe$_2$O$_3$.
Recent breakthroughs in bulk crystal growth of the thermodynamically stable beta phase of gallium oxide ($beta$-Ga$_2$O$_3$) have led to the commercialization of large-area beta-Ga$_2$O$_3$ substrates with subsequent epitaxy on (010) substrates producing high-quality films. Still, metal-organic chemical vapor deposition (MOCVD), molecular beam epitaxy (MBE), and processing of the (010) $beta$-Ga$_2$O$_3$ surface are known to form sub-nanometer scale facets along the [001] direction as well as larger ridges with features perpendicular to the [001] direction. A density function theory calculation of the (010) surface shows an ordering of the surface as a sub-nanometer-scale feature along the [001] direction. Additionally, the general crystal structure of $beta$-Ga$_2$O$_3$ is presented and recommendations are presented for standardizing (010) substrates to account for and control the larger-scale ridge formation.
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