Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles

Abstract

Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of Be. Cubic BeB${}_2$ is a particularly interesting phase, where Be donates electrons to stabilize a diamond-like boron network under high pressure. In this work, we employ \textit{ab initio} methods to conduct a detailed investigation of cubic BeB${}_2$ and its functional properties. We show that this metastable phase is dynamically stable under ambient conditions, and its lattice match to existing substrate materials suggests possible epitaxial stabilization via thin-film growth routes. Through a comprehensive characterization of its electronic, transport, and superconductivity properties, we demonstrate that cubic BeB${}_2$ exhibits high hole concentrations and high hole mobility, making it a potential candidate for efficient $p$-type transport. In addition, cubic BeB${}_2$ is found to exhibit low-temperature superconductivity at degenerate doping levels, similar to several other doped covalent semiconductors such as diamond, Si, and SiC.

10 pages, 8 figures

References in corpus (23)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Maximally localized Wannier functions: Theory and applications
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Superconductivity in diamond
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• MgB2 superconducting thin films with a transition temperature of 39 Kelvin
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• Superconductivity in CVD Diamond Thin Film Well-Above Liquid Helium Temperature
• Origin of Superconductivity in Boron-doped Diamond
• The role of the dopant in the superconductivity of diamond
• Electron-Phonon Coupling in Boron-Doped Diamond Superconductor
• First-principles predictions of Hall and drift mobilities in semiconductors
• Stability of 41 metal - boron systems at 0 GPa and 30 GPa from first principles
• Band structure and carrier effective masses of boron arsenide: effects of quasiparticle and spin-orbit coupling corrections
• Absence of Superconductivity in BeB2
• Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering
• Superconductivity in heavily boron-doped silicon carbide
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions