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Structural and electronic properties of FeO-decorated polythiophene-poly 3-methylpyrrole composite copolymer: DFT study

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Title Structural and electronic properties of FeO-decorated polythiophene-poly 3-methylpyrrole composite copolymer: DFT study
 
Creator Sharma, Swati
Kathal, Rachana
Srivastava, Anurag
Srivastava, Reena
 
Subject Composites
Electronic properties
Sensor applications
Stability
Copolymerization
 
Description 894-902
The current study investigates the structure and electronic properties of the FeO-decorated polythiophene-poly
3-methylpyrrole composite copolymer using a density functional theory-based ab initio approach. The synthesized composite
copolymer has a high stability with a binding energy of –5.2 eV compared to polythiophene-poly 3-methylpyrrole copolymer.
The synthesized copolymer exhibits a 58.5% reduction in bandgap due to the formation of composite with FeO, and increased
conductivity. The structural and electronic properties of FeO decorated polythiophene-poly 3-methylpyrrole composite
copolymer are analysed via electron density, density of states, HOMO-LUMO gap, and Mulliken population. The enhanced
conductivity and stability of the FeO-decorated composite copolymer make it a promising candidate for various applications,
including polymeric sensors, energy storage, photovoltaic and electronics devices.
 
Date 2024-09-24T12:19:51Z
2024-09-24T12:19:51Z
2024-09
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64590
https://doi.org/10.56042/ijc.v63i9.11271
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(09) [September 2024]