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Uv absorption inmetal decorated boron nitride flakes: A theoretical analysis of excited states

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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 Physics

Volume

115

Issue

19

Pages

2469 - 2477

Citation

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 & Francis

Version

  • 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

2017-04-23

Publication date

2017

Notes

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

0026-8976

eISSN

1362-3028

Language

  • en

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