Twin T-graphene (TTG) is a new two-dimensional carbon allotrope of graphene. Heteroatom co-doping is an effective method for the modulation of the physical and chemical properties of two-dimensional materials. This study explored the structural stability, electronic structures, and optical properties of boron and phosphorus co-doped TTG using first-principles calculations. TTG was doped with B and P atoms (BP) at different positions considering 13 different configurations. Pristine TTG has a band gap of 1.89 eV, and all BP co-doped TTG (TTG/BP) systems remain semiconducting with band gaps that gradually decrease with increasing doping concentration. For a given doping concentration, the TTG/BP-ortho systems had a narrower band gap than the corresponding TTG/BP-para systems. The TTG and TTG/BP systems exhibited significant optical anisotropy. In the infrared region, BP co-doping increased the absorption coefficient, and the reflectance and refractive index increased with increasing doping concentration, except for the vertical component of the TTG/BP-ortho system. In the visible region, the absorption coefficient, reflectance, and refractive index decreased with increasing doping concentration for the vertical component, and the peaks were red-shifted from the near-ultraviolet region to the visible region. In the near-ultraviolet region, the reflectance also decreased with increasing doping concentration. The BP co-doping concentration can regulate the electronic structures and optical properties of the TTG, showing that the BP co-doped TTG has potential for application in nanoelectronics and optoelectronics.
Keywords: co-doping; electronic structure; first-principles calculation; optical property; twin T-graphene.