Journal of Metals, Materials and Minerals
Publication Date
2024
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.
DOI
10.55713/jmmm.v34i1.1833
First Page
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Last Page
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Recommended Citation
Amalia, Fia; Nugraheni, Ari Dwi; and Sholihun, Sholihun
(2024)
"First-principles study on structural and electronic properties of P3HT-graphene,"
Journal of Metals, Materials and Minerals: Vol. 34:
No.
1, Article 9.
DOI: 10.55713/jmmm.v34i1.1833
Available at:
https://digital.car.chula.ac.th/jmmm/vol34/iss1/9