Theoretical study on the geometries,
electronic properties and absorption spectra of these five conjugated compounds
based on thiophene are studied by Density Functional Theory (DFT) method at
B3LYP level with 6-31G(d,p) basis set.
The absorption properties were calculated starting at the optimized
structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap
energy, Voc , ionization potentials
(IP)/electron affinities (EA) and λmax of these
compounds have been calculated and reported in this paper. The objective of
this study; is to evidence the relationship between chemical structure of these
organic materials and their properties optoelectronic and
photovoltaic of ways has conceive
thereafter the compounds with effective character for solar cells.
Electronic properties thiophene DFT organic materials solar cells
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Aralık 2018 |
Gönderilme Tarihi | 28 Mart 2018 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 2 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)