The structure of porous 2D boron crystals

Abstract

In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly investigated structures with hexagonal holes for which the number of nearest neighbors of each atom varies from $3$ to $6$. High metallic character is the usual feature of borophenes, however, we have also identified a semimetallic borophene that turns into semiconductor upon unit cell expansion. A $10\%$ increase in lattice constant of this structure gives rise to an energy gap of $0.3\text{eV}$. This extends to semiconductor industry the possible application of 2D boron crystals.

arXiv comment7 pages, 7 figures, 2 tables

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Experimental Realization of Two-Dimensional Boron Sheets
• Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
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Cited by in corpus (1)

• The structure of thin boron nanowires predicted using evolutionary computations