TY - JOUR
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 ).
Publisher Copyright:
© 2023
PY - 2023/12/10
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.
KW - Polymer/inorganic composites
KW - Polyaniline/strontium titanate/graphene
KW - nanoribbon composites
KW - PANI/GNR/SrTiO3 composites
KW - Thermoelectric composites
KW - Electrical transport
KW - Thermal conductivity1 Introduction
UR - http://www.scopus.com/inward/record.url?scp=85163455429&partnerID=8YFLogxK
U2 - 10.1016/j.jmst.2023.05.019
DO - 10.1016/j.jmst.2023.05.019
M3 - Article
VL - 166
SP - 250
EP - 260
JO - Journal of Materials Science and Technology
JF - Journal of Materials Science and Technology
SN - 1005-0302
ER -