https://doi.org/10.1140/epjd/s10053-024-00911-w
Regular Article - Clusters and Nanostructures
Investigation of structural, IR spectral, thermodynamics and excitation property alterations in (AlN)12 cluster under external electric fields
1
Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Xinjiang, China
2
Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Jiangsu Collaborative Innovation Center On Atmospheric Environment and Equipment Technology (CICAEET), Nanjing University of Information Science and Technology, 210044, Nanjing, China
Received:
7
June
2024
Accepted:
26
August
2024
Published online:
15
November
2024
In recent years, there has been a growing global interest in ultra-wide bandgap semiconductor materials, with aluminium nitride emerging as a particularly promising material. Using density-functional theory (DFT) at the CAM-B3LYP/6-311G(3d,2p) basis set level, we have systematically optimized the geometries of the (AlN)12 cluster. Furthermore, the structural and thermodynamic changes of these clusters under the external electric field (EEF) were investigated. When the external electric field intensity increased the energy gap decreases continuously, infrared spectral analysis showed an obvious Stark effect, and the molecular structure showed significant alterations. Additionally, the study examined orbital compositions and excitation properties of twenty excited states using time-dependent density-functional theory (TD-DFT). The results indicated a decrease in excitation energy with increasing EEF, resulting in longer wavelengths and red-shifted spectral. These findings provide an opportunity to precisely modulate the electronic properties of (AlN)12 cluster by controlling the strength and direction of the EEF, opening up more possibilities for their application in photoelectronic devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
