A detailed computational investigation,based on density functional theory,of the interaction of polyani-line(PANI)and graphene nanoribbons(GNRs)with SrTiO_(3) is presented.The adsorption of PANI in var-ious oxidation ...A detailed computational investigation,based on density functional theory,of the interaction of polyani-line(PANI)and graphene nanoribbons(GNRs)with SrTiO_(3) 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 SrTiO_(3) 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.展开更多
基金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)+2 种基金previously held a University of Manchester Presidential Fellowship.Calculations were performed on the Orion computing fa-cility 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).
文摘A detailed computational investigation,based on density functional theory,of the interaction of polyani-line(PANI)and graphene nanoribbons(GNRs)with SrTiO_(3) 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 SrTiO_(3) 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.
