Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO
arXiv:2509.00307 · doi:10.1063/5.0282908
Abstract
Alkaline earth stannates have emerged as promising transparent conducting oxides due to their wide band gaps and high room-temperature electron mobilities. Among them, CaSnO possesses the widest band gap, yet reported mobilities vary widely and are highly sample-dependent, leaving its intrinsic limit unclear. Here, we present ab initio calculations of electron mobility in CaSnO across a range of temperatures and doping levels, using state-of-the-art methods that explicitly account for free-carrier screening in electron-phonon interactions. We identify the dominant limiting mechanism to be the long-range longitudinal optical phonon scattering, which is significantly suppressed at high doping due to free-carrier screening, leading to enhanced phonon-limited mobility. While ionized impurity scattering emerges as a competing mechanism at carrier concentrations up to ~10 cm, the phonon scattering reduction dominates, yielding a net mobility increase with predicted room-temperature values reaching about twice the highest experimental report. Our work highlights the substantial untapped conductivity in CaSnO, establishing it as a compelling ultrawide bandgap semiconductor for transparent and high-power electronic applications.
arXiv comment5 pages, 4 figures, accepted by Appl. Phys. Lett
References in corpus (18)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
- Fröhlich electron-phonon vertex from first principles
- Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
- Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
- Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
- Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
- First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
- Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO Perovskite from First Principles
- Transparent perovskite barium stannate with high electron mobility and thermal stability
- Hole mobility of strained GaN from first principles
- Electron-Phonon Beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids
- Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
- Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
- Electron and hole mobility of rutile GeO from first principles: an ultrawide-band-gap semiconductor for power electronics
- Electron-phonon interaction and longitudinal-transverse phonon splitting in doped semiconductors