Time dependent density functional theory and the hybrid B3LYP functional are used to investigate the structural and optical properties of pristine and carbon doped hexagonal boron nitride nanodots. In agreement with recent experiments, the embedded carbon atoms are found to favor nucleation. Our results demonstrate that carbon clusters of different shapes promote an early onset of absorption by generating in-gap states. The nanodots are interesting for opto-electronics due to their tunable optical response in a wide energy window. We identify cluster sizes and shapes with optimal conversion efficiency for solar radiation and a wide absorption range form infrared to ultraviolet. This journal is
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational resources provided by KAUST IT are gratefully acknowledged.
ASJC Scopus subject areas
- General Chemistry
- Materials Chemistry