Influence of Substitutional Doping by Boron and Nitrogen Atoms on Electronic and Optical Characteristics of Diamanes

Abstract— The influence of nitrogen and boron dopants on the electronic and optical properties of carbon diamanes with the AA packing is studied. The conducted density functional theory calculations show that introducing high concentrations of impurity atoms (6.3% and 12.5% of the number of carbon atoms) into the diamane structure has almost no effect on the lattice constant but significantly changes the band gap: it increases by 0.97 eV upon the introduction of nitrogen atoms, decreases by 0.94 eV upon the introduction of boron atoms, and decreases by 0.82 eV upon the simultaneous introduction of both atoms. These structural and electronic properties suggest that boron- and nitrogen-doped diamanes can be used in the synthesis of lateral heterostructures for the production of nanoelectronic devices. The recorded Raman and IR spectra can be used to identify doped diamanes by means of characteristic vibrational modes of boron and nitrogen atoms inside the diamane crystal lattice.