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Structural, electronic and photovoltaic properties of new materials based on thienylenevinylene (TTV), A quantum chemical DFT study


 
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1. Title Title of document Structural, electronic and photovoltaic properties of new materials based on thienylenevinylene (TTV), A quantum chemical DFT study
 
2. Creator Author's name, affiliation, country A. Al Alamy; FS Meknès; Morocco
 
2. Creator Author's name, affiliation, country A. Amine; FS Meknès; Morocco
 
2. Creator Author's name, affiliation, country T. Abram; EST Meknes; Morocco
 
2. Creator Author's name, affiliation, country M. Hamidi; FST Errachidia; Morocco
 
2. Creator Author's name, affiliation, country M. Bouachrine; MEM, ESTM, Université Moulay Ismail; Morocco
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) π-conjugated molecules, thiophene, thienylenevinylene, DFT, electronic properties, HOMO, LUMO.
 
4. Description Abstract

In this study, the theoretical study on the geometries and electronic properties of new π-conjugated compound based on thienylenevinylene were investigated. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at B3LYP level with a 6-31G(d) basis set. The optoelectronic properties were determined by ZINDO/s and TD//B3LYP/6-31G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials are discussed. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO, Gap energy and Voc (open circuit voltage) of the studied compounds have been calculated and reported. The obtained properties suggest these materials as good candidates for opto-electronic applications.

 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 06-06-2014
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/1941
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v2i2.1941
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 2, No 2 (2014)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c)