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 mol...

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Bibliographic Details
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
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Summary: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.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-020-04229-3