Abstract
In this work, we used multi-scale computational simulation methods combined with density functional theory (DFT) and finite element analysis (FEA) in order to study the optical properties of substitutional doped aluminium nitride (AlN). There was strong surface plasmon resonance (SPR) in the near-infrared region of AlN substituted with different alkali metal doping configurations. The strongest electric field strength reached 109 V/m. There were local exciton and charge transfer exciton behaviours in some special doping configurations. These research results not only improve the application of multi-scale computational simulations in quantum surface plasmons, but also promote the application of AlN in the field of surface-enhanced linear and non-linear optical spectroscopy.
Highlights
The geometries and optical properties of different alkali metal atom substitution doping aluminium nitride (AlN) crystal cells are calculated via the ab initio method
After the N atom is replaced by three alkali metals, compared with the intrinsic AlN structure (Figure 1a), the structure after doping undergoes relatively large changes
We conducted multi-scale computational simulation studies on the quantum surface plasmon and exciton properties of AlN doped with alkali metal substitutions at different positions
Summary
Citation: Li, Q.; Wang, J.; Chen, S.; Wang, M. Impurity Controlled nearInfrared Surface Plasmonic in AlN.Nanomaterials 2022, 12, 459. https://doi.org/10.3390/nano12030459Academic Editors: Sergio Brutti and Antonio PolitanoReceived: 5 November 2021Accepted: 25 January 2022Published: 28 January 2022Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.Licensee MDPI, Basel, Switzerland.Attribution (CC BY) license (https://
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