Karya
Judul/Title First-principles study on structural and electronic properties of P3HT-graphene
Penulis/Author FIA AMALIA (1); Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (2); Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (3)
Tanggal/Date 20 2024
Kata Kunci/Keyword
Abstrak/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.
Rumpun Ilmu Fisika
Bahasa Asli/Original Language English
Level Internasional
Status
Dokumen Karya
No Judul Tipe Dokumen Aksi
1ARTIKEL-QUARTIL-JMMM2.pdfDokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)
2SHOLIHUN-Form-L1-JMMM2.pdfDokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)