First principles insights into oxide/polymer composites: SrTiO3/polyaniline/graphene

Nathan D. Wood; Joshua S. Tse; Jonathan M. Skelton; David J. Cooke; Lisa J. Gillie; Stephen C. Parker; Marco Molinari

doi:10.1016/j.jmst.2023.05.019

First principles insights into oxide/polymer composites: SrTiO₃/polyaniline/graphene

Nathan D. Wood, Joshua S. Tse, Jonathan M. Skelton, David J. Cooke, Lisa J. Gillie, Stephen C. Parker, Marco Molinari

Research output: Contribution to journal › Article › peer-review

1 Citation (SciVal)

Abstract

A detailed computational investigation, based on density functional theory, of the interaction of polyaniline (PANI) and graphene nanoribbons (GNRs) with SrTiO₃ is presented. The adsorption of PANI in various oxidation states and co-adsorption with GNRs is found to be thermodynamically favourable. Adsorbed PANI introduces N and C 2p states into the SrTiO₃ bandgap, while co-adsorption of PANI and GNRs leads to a bridging of the gap and semi-metallic behaviour, thus rendering the electrical properties highly sensitive to the loading of the GNRs/PANI in the composites. Modelling the lattice dynamics of the composites predicts a 68–88% reduction in the lattice thermal conductivity due to reduced phonon group velocities. Taken together, these findings provide insight into the growing number of experimental studies highlighting the enhanced thermoelectric performance of oxide-polymer composites and indicate co-adsorption with graphene as a facile direction for future research.

Original language	English
Pages (from-to)	250-260
Number of pages	11
Journal	Journal of Materials Science and Technology
Volume	166
Early online date	16 Jun 2023
DOIs	https://doi.org/10.1016/j.jmst.2023.05.019
Publication status	Published - 10 Dec 2023

Bibliographical note

Funding Information:
NDW thanks the EPSRC DTP competition 2018–19 at the University of Huddersfield for funding ( EP/R513234/1 ). JMS is currently supported by a UKRI Future Leaders Fellowship ( MR/T043121/1 ) and previously held a University of Manchester Presidential Fellowship. Calculations were performed on the Orion computing facility and the Violeta HPC at the University of Huddersfield, and the THOMAS and YOUNG facilities at the UK Materials and Molecular Modelling Hub (MMM Hub), which is partially funded by the EPSRC ( EP/P020194/1 and EP/T022213/1 ), via our membership of the UK's HEC Materials Chemistry Consortium (MCC), which is also funded by the EPSRC ( EP/R029431/1 and EP/X035859/1 ).

Funding

NDW thanks the EPSRC DTP competition 2018–19 at the University of Huddersfield for funding ( EP/R513234/1 ). JMS is currently supported by a UKRI Future Leaders Fellowship ( MR/T043121/1 ) and previously held a University of Manchester Presidential Fellowship. Calculations were performed on the Orion computing facility and the Violeta HPC at the University of Huddersfield, and the THOMAS and YOUNG facilities at the UK Materials and Molecular Modelling Hub (MMM Hub), which is partially funded by the EPSRC ( EP/P020194/1 and EP/T022213/1 ), via our membership of the UK's HEC Materials Chemistry Consortium (MCC), which is also funded by the EPSRC ( EP/R029431/1 and EP/X035859/1 ).

Keywords

Electrical transport
PANI/GNR/SrTiO composites
Polyaniline/strontium titanate/graphene nanoribbon composites
Polymer/inorganic composites
Thermal conductivity1 Introduction
Thermoelectric composites

ASJC Scopus subject areas

Ceramics and Composites
Mechanics of Materials
Mechanical Engineering
Polymers and Plastics
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.jmst.2023.05.019Licence: CC BY

Cite this

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title = "First principles insights into oxide/polymer composites: SrTiO3/polyaniline/graphene",

abstract = "A detailed computational investigation, based on density functional theory, of the interaction of polyaniline (PANI) and graphene nanoribbons (GNRs) with SrTiO3 is presented. The adsorption of PANI in various oxidation states and co-adsorption with GNRs is found to be thermodynamically favourable. Adsorbed PANI introduces N and C 2p states into the SrTiO3 bandgap, while co-adsorption of PANI and GNRs leads to a bridging of the gap and semi-metallic behaviour, thus rendering the electrical properties highly sensitive to the loading of the GNRs/PANI in the composites. Modelling the lattice dynamics of the composites predicts a 68–88% reduction in the lattice thermal conductivity due to reduced phonon group velocities. Taken together, these findings provide insight into the growing number of experimental studies highlighting the enhanced thermoelectric performance of oxide-polymer composites and indicate co-adsorption with graphene as a facile direction for future research.",

keywords = "Electrical transport, PANI/GNR/SrTiO composites, Polyaniline/strontium titanate/graphene nanoribbon composites, Polymer/inorganic composites, Thermal conductivity1 Introduction, Thermoelectric composites",

author = "Wood, {Nathan D.} and Tse, {Joshua S.} and Skelton, {Jonathan M.} and Cooke, {David J.} and Gillie, {Lisa J.} and Parker, {Stephen C.} and Marco Molinari",

note = "Funding Information: NDW thanks the EPSRC DTP competition 2018–19 at the University of Huddersfield for funding ( EP/R513234/1 ). JMS is currently supported by a UKRI Future Leaders Fellowship ( MR/T043121/1 ) and previously held a University of Manchester Presidential Fellowship. Calculations were performed on the Orion computing facility and the Violeta HPC at the University of Huddersfield, and the THOMAS and YOUNG facilities at the UK Materials and Molecular Modelling Hub (MMM Hub), which is partially funded by the EPSRC ( EP/P020194/1 and EP/T022213/1 ), via our membership of the UK's HEC Materials Chemistry Consortium (MCC), which is also funded by the EPSRC ( EP/R029431/1 and EP/X035859/1 ). ",

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doi = "10.1016/j.jmst.2023.05.019",

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T1 - First principles insights into oxide/polymer composites

T2 - SrTiO3/polyaniline/graphene

AU - Wood, Nathan D.

AU - Tse, Joshua S.

AU - Skelton, Jonathan M.

AU - Cooke, David J.

AU - Gillie, Lisa J.

AU - Parker, Stephen C.

AU - Molinari, Marco

N1 - Funding Information: NDW thanks the EPSRC DTP competition 2018–19 at the University of Huddersfield for funding ( EP/R513234/1 ). JMS is currently supported by a UKRI Future Leaders Fellowship ( MR/T043121/1 ) and previously held a University of Manchester Presidential Fellowship. Calculations were performed on the Orion computing facility and the Violeta HPC at the University of Huddersfield, and the THOMAS and YOUNG facilities at the UK Materials and Molecular Modelling Hub (MMM Hub), which is partially funded by the EPSRC ( EP/P020194/1 and EP/T022213/1 ), via our membership of the UK's HEC Materials Chemistry Consortium (MCC), which is also funded by the EPSRC ( EP/R029431/1 and EP/X035859/1 ).

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Y1 - 2023/12/10

N2 - A detailed computational investigation, based on density functional theory, of the interaction of polyaniline (PANI) and graphene nanoribbons (GNRs) with SrTiO3 is presented. The adsorption of PANI in various oxidation states and co-adsorption with GNRs is found to be thermodynamically favourable. Adsorbed PANI introduces N and C 2p states into the SrTiO3 bandgap, while co-adsorption of PANI and GNRs leads to a bridging of the gap and semi-metallic behaviour, thus rendering the electrical properties highly sensitive to the loading of the GNRs/PANI in the composites. Modelling the lattice dynamics of the composites predicts a 68–88% reduction in the lattice thermal conductivity due to reduced phonon group velocities. Taken together, these findings provide insight into the growing number of experimental studies highlighting the enhanced thermoelectric performance of oxide-polymer composites and indicate co-adsorption with graphene as a facile direction for future research.

AB - A detailed computational investigation, based on density functional theory, of the interaction of polyaniline (PANI) and graphene nanoribbons (GNRs) with SrTiO3 is presented. The adsorption of PANI in various oxidation states and co-adsorption with GNRs is found to be thermodynamically favourable. Adsorbed PANI introduces N and C 2p states into the SrTiO3 bandgap, while co-adsorption of PANI and GNRs leads to a bridging of the gap and semi-metallic behaviour, thus rendering the electrical properties highly sensitive to the loading of the GNRs/PANI in the composites. Modelling the lattice dynamics of the composites predicts a 68–88% reduction in the lattice thermal conductivity due to reduced phonon group velocities. Taken together, these findings provide insight into the growing number of experimental studies highlighting the enhanced thermoelectric performance of oxide-polymer composites and indicate co-adsorption with graphene as a facile direction for future research.

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KW - Polyaniline/strontium titanate/graphene nanoribbon composites

KW - Polymer/inorganic composites

KW - Thermal conductivity1 Introduction

KW - Thermoelectric composites

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