BN adamantane isomers: an optical absorption spectrum study

In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B $$_x$$ N $$_{10-x}$$ , with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices.