2023
DOI: 10.1002/poc.4494
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The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies

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 errors, to study the adhesive energies and optimal geometries… Show more

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