Modeling the Electronic, Phonon, Magnetic, Thermal, Mechanical, and Optical Properties of a Hybrid B3C2N

The semiconducting characteristics of the B3C2N3 and the BC6N monolayers are investigated in the framework of a density functional theory. Here, we focus on the electronic, the stability, the magnetic, the thermal, the mechanical and the optical characteristics of the new B3C2N3 monolayer compared to BC6N. It is shown that both monolayers are structural, thermal, and dynamically stable as is confirmed by applying molecular dynamic simulations using DFT. No noticeable structural deformation is seen at 300 K in both monolayers. First-principles results highlight that both monolayers exhibit an anisotropic mechanical response, such as the elastic modulus, the tensile strength, and the fracture point, and B3C2N3 has a lower stiffness than BC6N. In addition, it is shown that both monolayers exhibit non-magnetic properties due to the absence of unpaired electrons in the structures. The phonon modes for B3C2N3 are lower than for BC6N leading to a lower lattice thermal conductivity. Finally, optical transitions are seen in the visible light region for B3C2N3 and in the infrared region for BC6N. The optical conductivity is found to be isotropic for both the zigzag and the armchair directions which will be crucial for devices absorbing light from various incidence angles.