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Uv absorption inmetal decorated boron nitride flakes: A theoretical analysis of excited states
journal contribution
posted on 2018-03-16, 11:21 authored by Siddheshwar Chopra, Felix PlasserFelix Plasser© Informa UK Limited, trading as Taylor & Francis Group. The excited states of singlemetal atom(X=Co, Al and Cu) doped boron nitride flake (MBNF) B 15 N 14 H 14 -X and pristine boron nitride (B 15 N 15 H 14 ) are studied by time-dependent density functional theory. The immediate effect of metal doping is a red shift of the onset of absorption from about 220 nmfor pristine BNF to above 300 nm for all metal-doped variants with the biggest effect for MBNF-Co, which shows appreciable intensity even above 400 nm. These energy shifts are analysed by detailed wavefunction analysis protocols using visualisationmethods, such as the natural transition orbital analysis and electron-hole correlation plots, as well as quantitative analysis of the exciton size and electronhole populations. The analysis shows that the Co and Cu atoms provide strong contributions to the relevant states whereas the aluminium atom is only involved to a lesser extent.
Funding
SC acknowledges the National PARAM Supercomputing Facility (NPSF) of C-DAC, Pune, India for providing the cluster computing facility. FP acknowledges support from the VSC Research Center funded by the Austrian Federal Ministry of Science, Research, and Economy (bmwfw).
History
School
- Science
Department
- Chemistry
Published in
Molecular PhysicsVolume
115Issue
19Pages
2469 - 2477Citation
CHOPRA, S. and PLASSER, F., 2017. Uv absorption inmetal decorated boron nitride flakes: A theoretical analysis of excited states. Molecular Physics, 115(19), pp. 2469-2477.Publisher
© Taylor & FrancisVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Acceptance date
2017-04-23Publication date
2017Notes
This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 12 May 2017, available online: http://www.tandfonline.com/10.1080/00268976.2017.1324646.ISSN
0026-8976eISSN
1362-3028Publisher version
Language
- en