Electron and hole mobility of rutile GeO${}_2$ from first principles: an ultrawide-band-gap semiconductor for power electronics

Abstract

Rutile germanium dioxide (r-GeO${}_2$) is a recently predicted ultrawide-band-gap semiconductor with potential applications in high-power electronic devices, for which the carrier mobility is an important material parameter that controls the device efficiency. We apply first-principles calculations based on density functional and density functional perturbation theory to investigate carrier-phonon coupling in r-GeO${}_2$ and predict its phonon-limited electron and hole mobilities as a function of temperature and crystallographic orientation. The calculated carrier mobilities at 300 K are ${\mu }_{\text{elec},\perp \vec{c}}$=244 cm${}^2$ V${}^{-1}$ s${}^{-1}$, ${\mu }_{\text{elec},||\vec{c}}$=377 cm${}^2$ V${}^{-1}$ s${}^{-1}$, ${\mu }_{\text{hole},\perp \vec{c}}$=27 cm${}^2$ V${}^{-1}$ s${}^{-1}$, and ${\mu }_{\text{hole},||\vec{c}}$=29 cm${}^2$ V${}^{-1}$ s${}^{-1}$. At room temperature, carrier scattering is dominated by the low-frequency polar-optical phonon modes. The predicted Baliga figure of merit of n-type r-GeO${}_2$ surpasses several incumbent semiconductors such as Si, SiC, GaN, and $\beta$-Ga${}_2$O${}_3$, demonstrating its superior performance in high-power electronic devices.

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Intrinsic Electron Mobility Limits in beta-Ga2O3
• Spectral and Fermi surface properties from Wannier interpolation
• Fröhlich electron-phonon vertex from first principles
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• Rutile GeO2: an ultrawide-band-gap semiconductor with ambipolar doping
• First-Principles Calculations of the Near-Edge Optical Properties of \b{eta}-Ga2O3
• Structural, electronic, elastic, power and transport properties of $\beta$-Ga${}_2$O${}_3$ from first-principles
• Quasiparticle band structure and optical properties of rutile GeO${}_2$, an ultra-wide-band-gap semiconductor
• Vibrational and electron-phonon coupling properties of \b{eta}-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field

Cited by in corpus (6)

• First-principles predictions of Hall and drift mobilities in semiconductors
• Perspective: Towards the predictive discovery of ambipolarly dopable ultra-wide-band-gap semiconductors: the case of rutile GeO${}_2$
• Electron mobility of SnO2 from first principles
• In-situ study and modeling of the reaction kinetics during molecular beam epitaxy of GeO2 and its etching by Ge
• Kinetics, thermodynamics, and catalysis of the cation incorporation into GeO2, SnO2, and (SnxGe1-x)O2 during suboxide molecular beam epitaxy
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO${}_3$