Boron Octagraphene Stabilized by Mixed Doping: Structure, Stability, Electronic and Mechanical Properties

Using the DFT method, the possibility of stabilizing a boron analogue of octagraphene by mixed two-sided doping with aluminum and calcium atoms was demonstrated. Calculations predict that the resulting tet-B4Al2Ca2 compound, which is a relatively soft material with metallic conductivity, will be thermodynamically and mechanically stable. According to thermal stability estimates, the predicted two-dimensional system is stable up to 1400 K and significantly outperforms doped hexagonal borophene modifications in this regard.