Push-pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials
Joint Authors
Irfan, Ahmad
Aftab, Husayn
al-Suhaymi, Abd Allah G.
Source
Journal of Saudi Chemical Society
Issue
Vol. 18, Issue 6 (31 Dec. 2014), pp.914-919, 6 p.
Publisher
Publication Date
2014-12-31
Country of Publication
Saudi Arabia
No. of Pages
6
Main Subjects
Topics
Abstract EN
Geometries, electronic structure and electronic absorption spectra of thiophene based dye-sensitized solar cells were performed using Density Functional Theory (DFT) and time dependent density functional theory (TD-DFT).
Different electron donating and electron withdrawing groups have been substituted.
Geometries and electronic properties have been computed at B3LYP / 6-31G** and absorption spectra at TD-B3LYP / 6-31G** level of theory.
Major change in bond lengths and bond angles occurs in the system where there is electron withdrawing or electron donating groups have been substituted.
In SYSTEM-2 and SYSTEM-3 intra charge transfer has been observed.
HOMO of SYSTEM-2 and SYSTEM-3 is delocalized on left side while LUMO on right side of the molecule.
In SYSTEM-1, HOMO is on left side while LUMO is in the center.
The designed systems show two absorption peaks for each of the system.
In short, choice of appropriate electron withdrawing and donating groups is very important for improving the performance of dye-sensitized solar cells.
American Psychological Association (APA)
Irfan, Ahmad& Aftab, Husayn& al-Suhaymi, Abd Allah G.. 2014. Push-pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials. Journal of Saudi Chemical Society،Vol. 18, no. 6, pp.914-919.
https://search.emarefa.net/detail/BIM-426973
Modern Language Association (MLA)
al-Suhaymi, Abd Allah G.…[et al.]. Push-pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials. Journal of Saudi Chemical Society Vol. 18, no. 6 (2014), pp.914-919.
https://search.emarefa.net/detail/BIM-426973
American Medical Association (AMA)
Irfan, Ahmad& Aftab, Husayn& al-Suhaymi, Abd Allah G.. Push-pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials. Journal of Saudi Chemical Society. 2014. Vol. 18, no. 6, pp.914-919.
https://search.emarefa.net/detail/BIM-426973
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 919
Record ID
BIM-426973