Cubic BeB<sub>2</sub>: A metastable p-type conductive material from first principle

ORAL

Abstract

We present a first-principles investigation of cubic BeB₂, a zinc-blende-type boride stabilized by charge transfer from Be to the covalent boron framework. The cubic phase, though metastable with respect to other Be-B structures, is dynamically stable at ambient conditions and is nearly lattice matched to common substrates. BeB₂ is predicted to be an indirect-gap semiconductor with a calculated band gap of 1.58 eV and intrinsic p-type character arising from shallow acceptors. Considering electron-phonon and electron-ionized-impurity interactions, we find hole mobilities exceeding 1200 cm²V-1s-1 at 300 K. Under heavy hole doping, the compound is predicted to become a low-temperature superconductor with Tc ≈ 3.6 K. Our study reveals a close interplay between covalent bonding, electron-phonon interaction, carrier mobility, and superconductivity in light-element borides.

*The work is supported as part of the CMS Program funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, under Award No. DE-SC0020129. Computational resources were provided by NERSC, which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231, and the TACC at The University of Texas at Austin through the ACCESS program under Award No. TGDMR180071.

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Publication: X. Zhang, S. Mishra, E. R. Margine, and E. Kioupakis, Phys. Rev. B 112, 155206 (2025)

Presenters

  • Xiao Zhang

    • University of Michigan
    • University of Michigan Ann Arbor

Authors

  • Xiao Zhang

    • University of Michigan
    • University of Michigan Ann Arbor

  • Shashi Mishra

    • Binghamton University

  • Elena R Margine

    • Binghamton University
    • SUNY Binghamton University

  • Emmanouil Kioupakis

    • University of Michigan