Back to Search Start Over

Complementary Study Based on DFT of Optical and Electronic Properties of New Copolymer PVK-F8T2

Authors :
Yasmine Ben Salah
Kamel Alimi
M. Mbarek
Abeer S. Altowyan
Source :
Polymers, Volume 13, Issue 11, Polymers, Vol 13, Iss 1805, p 1805 (2021)
Publication Year :
2021
Publisher :
Multidisciplinary Digital Publishing Institute, 2021.

Abstract

This article is mainly a complementary study of a novel part of π-conjugated copolymers based on the poly (N-vinylcarbazole) (PVK) and poly (9,9-dioctylfluorene-co-bithiophene) (F8T2) unit based on the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). This study is carried out to explore the structural and optoelectronic characteristics of a new organic material named PVK-F8T2. First, the structural, optical (absorption, photoluminescence, optical transition), electronic (molecular orbital (MO), energy-level diagram) and vibratory parameters of infrared (IR) were computed and compared with experimental studies. In addition, we calculated the level energy of the excited states and their corresponding transitions. Obviously, electronic parameters such as highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO), ionization potential (IP), electronic affinity (EA) and the energy band gap (Eg) were computed in order to elucidate the intramolecular charge transport and to establish the energetic diagrams of the PVK-F8T2 copolymer for different states. The results obtained looked with precision at future optoelectronic applications. From these results, we have shown that the PVK-F8T2 has significant optoelectronic properties and seems usable as an active layer in organic light-emitting diodes (OLEDs).

Details

Language :
English
ISSN :
20734360
Database :
OpenAIRE
Journal :
Polymers
Accession number :
edsair.doi.dedup.....5dca00635ef04ca69034210bc0d8b708
Full Text :
https://doi.org/10.3390/polym13111805