posted on 2023-05-09, 17:13authored byYao Tong, Xinghong Cai, Wutang Zhang, Min Wang
Three predicted new two-dimensional
(2D) boron carbon
nitrogen
(BCN) structures, named B8C2N8, B6C6N6-1, and B6C6N6-2, are investigated theoretically. The stability and
electronic properties of the three structures are explored. The results
reveal that three 2D BCN structures are dynamically, thermodynamically,
and mechanically stable. B8C2N8 is
a direct semiconductor with a band gap of 1.76 eV, B6C6N6-1 is an indirect semiconductor with a band gap
of 0.21 eV, and B6C6N6-2 exhibits
metallic properties. B6C6N6-1 shows
a transition from semiconductor to conductor under an external strain.
The large adsorption energies of TNT adsorbed on BCN reveal that it
is feasible to use 2D BCN materials to adsorb TNT. Among the three
BCNs, due to the largest band gap variation and the largest charge
transfer amounts, B8C2N8 has an outstanding
performance in terms of the adsorption of TNT and is expected to be
used to detect TNT or other nitro molecules.