NEW ORGANIC MATERIALS BASED ON THIADIAZOLOTHIENOPYRAZINE–DITHIOPHENE FOR PHOTOVOLTAIC APPLICATIONS

  • Z.EL MALKI A,C,M.BOUACHRINE A,C* M.HAMIDI B,L.BEJJIT A,M.HADDAD A, F.SEREIN-SPIRAU D,J.P.LERE-PORTE D,
  • J. MARC SOTIROPOULOS E

Abstract

In this study, twelve series of novel acceptor-donor organic materials containing
thiadiazolothienopyrazine  linked  to  cyanoacrylic  acid  via  dithiophene  based
alternating donors are investigated. The geometries, electronic absorption and
emission spectra of these dyes are studied by Density Functional Theory (DFT)
and  Time-Dependent  Density  Functional  Theory  (TD/DFT)  calculations.  The
calculated  geometries  indicate  that  these  molecules  are  all  coplanar.  The
obtained  results  reveal  that  the  electronic  excitations  to  the  lowest  singlet
excited  state  of  the  studied  models  are  dominated  by  the  HOMO  to  LUMO+1
electron transition. Molecular orbital analyses reveal the     characteristics of the        
highest   occupied molecular orbitals and lowest unoccupied molecular orbitals.
The HOMO–LUMO gaps of the ten molecules are calculated.  
On  the  basis  of  these  results,  the  correlation  structure-properties  is  better
understood.  Furthermore,  the  Thiadiazolothienopyrazine-based  composite
seems to be a good active layer in bulk heterojunction solar cells.
How to Cite
M.HAMIDI B,L.BEJJIT A,M.HADDAD A, F.SEREIN-SPIRAU D,J.P.LERE-PORTE D,, Z.EL MALKI A,C,M.BOUACHRINE A,C*; SOTIROPOULOS E, J. MARC. NEW ORGANIC MATERIALS BASED ON THIADIAZOLOTHIENOPYRAZINE–DITHIOPHENE FOR PHOTOVOLTAIC APPLICATIONS. INTERNATIONAL RESEARCH JOURNAL OF CHEMISTRY, India, v. 4, dec. 2013. ISSN 2321-2845. Available at: <http://petsd.org/ojs/index.php/irjc/article/view/4>. Date accessed: 17 oct. 2017.
Section
RESEARCH PAPER