Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals

Mihails Arhangelskis; Dominik B. Jochym; Leonardo Bernasconi; Tomislav Friščić; Andrew J. Morris; William Jones

doi:10.1021/acs.jpca.8b03481

Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals

Mihails Arhangelskis^*, Dominik B. Jochym, Leonardo Bernasconi, Tomislav Friščić, Andrew J. Morris, William Jones

^*Corresponding author for this work

Metallurgy and Materials

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Abstract

We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials.

Original language	English
Pages (from-to)	7514-7521
Number of pages	8
Journal	The Journal of Physical Chemistry A
Volume	122
Issue number	37
Early online date	30 Aug 2018
DOIs	https://doi.org/10.1021/acs.jpca.8b03481
Publication status	Published - 20 Sept 2018

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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Arhangelskis_et_al_Time-dependent_density-functional_theory_Journal_of_Physical_Chemistry_A_2018
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title = "Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals",

abstract = "We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials. ",

author = "Mihails Arhangelskis and Jochym, {Dominik B.} and Leonardo Bernasconi and Tomislav Fri{\v s}{\v c}i{\'c} and Morris, {Andrew J.} and William Jones",

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AU - Arhangelskis, Mihails

AU - Jochym, Dominik B.

AU - Bernasconi, Leonardo

AU - Friščić, Tomislav

AU - Morris, Andrew J.

AU - Jones, William

PY - 2018/9/20

Y1 - 2018/9/20

N2 - We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials.

AB - We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials.

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JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 37

ER -

Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals

Abstract

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