BN adamantane isomers: an optical absorption spectrum study

• Published in: Applied physics. A, Materials science & processing Materials science & processing, 2021, Vol.127 (1), Article 32
• Main Authors: Miranda, Wilson D. S. Alves, Moreira, Edvan, Tavares, Marcio S., Coutinho, Samir S., Gargano, Ricardo, Azevedo, David L.
• Format: Article
• Language: English
• Subjects: Absorption spectra; Applied physics; Boron nitride; Characterization and Evaluation of Materials; Condensed Matter Physics; Isomers; Machines; Manufacturing; Materials science; Nanotechnology; Nitrogen atoms; Optical and Electronic Materials; Optical properties; Optoelectronic devices; Physics; Physics and Astronomy; Processes; Surfaces and Interfaces; Thin Films; Ultraviolet radiation
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-020-04229-3

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.