First-principles study on structural and electronic properties of P3HT-graphene

Fia AMALIA; Ari Dwi  NUGRAHENI; Sholihun SHOLIHUN

doi:10.55713/jmmm.v34i1.1833

Authors

Fia AMALIA Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia
Ari Dwi NUGRAHENI Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia
Sholihun SHOLIHUN Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia

DOI:

https://doi.org/10.55713/jmmm.v34i1.1833

Keywords:

P3HT-Graphene, Adsorption energy, Electron transfer

Abstract

Based on density functional theory, calculations have been carried out to study the structural and electronic properties of the polymer Poly (3-hexylthiophene) (P3HT) interacting with monolayer graphene as an active layer. (P3HT)₁-graphene and (P3HT)₂-graphene are optimized on graphene using the generalized-gradient-approximation type of the exchange-correlation functional. Adsorption energy, band gap, and charge transfer are calculated. The calculated adsorption energy shows that all systems have negative adsorption energy, indicating that the reaction is exothermic. Compared to (P3HT)₁-graphene, (P3HT)₂-graphene has a lower band gap. As for the charge transfer calculation, a negative ΔN indicates that electron transfers from P3HT to graphene.

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