Semi-empirical computations on the molecular properties of polythiophene (PT), polyisothianaphthene (PITN), and polythiophene-polyisothianaphthene (PT-PITN) co-polymer

Authors

Zyril Barbara Cajigal ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Rodgiene Garcia ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Johnemil Sario ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Jessica Ugay ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Rowel V. Tabajonda ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Ernesto J. del Rosario ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
Dindi S. Yu ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
Maricon R. Amada ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

The Energy gap, HOMO and LUMO energies, Ionization Potential, Electron Affinity, Dipole Moment, and Mean Polarizabilities of Polythiophene, (PT) Polyisothianaphthene (PITN), and Polythiophene-polyisothianaphthene (PT-PITN) copolymer were determined. Using these molecular properties, it was concluded that doped PT-PITN copolymer with six monomeric units exhibits the highest conductivity, as indicated by the low HOMO−LUMO energy gap, and high mean polarizability, the resulting doped polymer was also found out to be stable, as indicated by the very low total energy.

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Issue

2006: Proceedings of the 24th Samahang Pisika ng Pilipinas National Physics Congress

Article ID

SPP-2006-PB-27

Section

Poster Session PB

Published

2006-10-25

How to Cite

[1]

ZB Cajigal, R Garcia, J Sario, J Ugay, RV Tabajonda, EJ del Rosario, DS Yu, and MR Amada, Semi-empirical computations on the molecular properties of polythiophene (PT), polyisothianaphthene (PITN), and polythiophene-polyisothianaphthene (PT-PITN) co-polymer, Proceedings of the Samahang Pisika ng Pilipinas 24, SPP-2006-PB-27 (2006). URL: https://proceedings.spp-online.org/article/view/SPP-2006-PB-27.