Du, Xiaoyu;
Wu, Wei;
Choy, Kwang‐Leong;
(2023)
The adhesive energies between P3HT and PVP for organic electronic devices: Hybrid-exchange density-functional-theory studies.
Journal of Physical Organic Chemistry
, Article e4494. 10.1002/poc.4494.
(In press).
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J of Physical Organic Chem - 2023 - Du - The adhesive energies between Poly 3‐hexylthiophene and Polyvinylpyrrolidone.pdf Download (2MB) | Preview |
Abstract
Studying the building blocks for organic electronics – molecules – is important for achieving a great performance for organic electronic devices. Poly(3-hexylthiophene) (P3HT) and povidone (PVP) are common molecules chosen for the semiconducting and dielectric layers of organic electronic devices, respectively. Here we have applied the hybrid-exchange density-functional theory, taking into account empirical dispersion forces and basis set superposition erros, to study the adhesive energies and optimal geometries when integrating the two types of molecules. To ease the analysis of the molecular structures, we have simplified the polymer chain structure to the monomer, dimer, and trimer for the P3HT and PVP. By using B3LYP and BLYP functionals in combination with dispersion forces, we have found the optimal inter-molecular vertical distances between P3HT and PVP are approximately 3.6 Å, 6 Å and 5 Å, for monomer, dimer, and trimer, respectively, with the lowest adsorption energy of ~-0.35, -0.15 and -0.45 eV. However, the sliding effect for the molecular combination is relatively small. These computational results can be potentially compared with the relevant experiments on the molecular crystal structure. The molecular orbitals of the P3HT and PVP molecules show that the charge density is mainly on the five-member rings rather than the polymer chains, which further supports our finite-chain approximation. Our calculations, especially the potential curves, could be useful for the optimal design of molecular structures for organic electronic devices.
| Type: | Article |
|---|---|
| Title: | The adhesive energies between P3HT and PVP for organic electronic devices: Hybrid-exchange density-functional-theory studies |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/poc.4494 |
| Publisher version: | https://doi.org/10.1002/poc.4494 |
| Language: | English |
| Additional information: | Copyright © 2023 The Authors. This is an open access article under the terms of the Creative Commons Attribution-Non Commercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10164565 |
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