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

被引：3

作者：

Wood, Nathan D. ^{[1
]}

Tse, Joshua S. ^{[1
]}

Skelton, Jonathan M. ^{[2
]}

Cooke, David J. ^{[1
]}

Gillie, Lisa J. ^{[1
]}

Parker, Stephen C. ^{[3
]}

Molinari, Marco ^{[1
]}

机构：

[1] Univ Huddersfield, Sch Appl Sci, Dept Chem Sci, Huddersfield HD13DH, England

[2] Univ Manchester, Dept Chem, Manchester M139PL, England

[3] Univ Bath, Dept Chem, Bath BA27AY, England

来源：

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY | 2023年 / 166卷

基金：

英国工程与自然科学研究理事会;

关键词：

Polymer; inorganic composites; Polyaniline; strontium titanate; graphene; nanoribbon composites; PANI; GNR; SrTiO; 3; composites; Thermoelectric composites; Electrical transport; Thermal conductivity1 Introduction; TOTAL-ENERGY CALCULATIONS; THERMOELECTRIC PERFORMANCE; ROOM-TEMPERATURE; OXIDE; SURFACE; CHARGE;

D O I：

10.1016/j.jmst.2023.05.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A detailed computational investigation, based on density functional theory, of the interaction of polyani-line (PANI) and graphene nanoribbons (GNRs) with SrTiO3 is presented. The adsorption of PANI in var-ious oxidation states and co-adsorption with GNRs is found to be thermodynamically favourable. Ad-sorbed 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.& COPY; 2023 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )

引用

页码：250 / 260

页数：11

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