  The freshly synthesized two-dimensional biphenylene carbon network composed
of a hexagon, a square and an octagonal configuration is a fascinating
structure that attracts attention. In this work, the first principles
calculations have been used to explore the similar biphenylene network of
boron-carbon-nitrogen. There are six possible phases of borocarbonitrides which
are isoelectronic to biphenylene carbon networks with a stoichiometric ratio of
1:1:1 for borons, C, and N atoms. All possible isoelectronic structures of the
BCN combination of biphenylene networks are found to be stable, according to
first principles calculations. The relatively significant number of robust C-C,
B-N bonds and strong partial ionic-covalent B-C and C-N bonds inside these
bpn-BCN monolayers efficiently stabilize in terms of formation energies, phonon
dispersion calculations, mechanical strength ( by elastic moduli) and ab initio
molecular dynamics at finite temperature. The electronic properties reveal the
metallic nature of all bpn-BCN phases. These conducting monolayers might be
advantageous for electrochemical potential, catalytic activity, and hydrogen
evolution processes.

Materials Science