OPTOELECTRONIC PROPERTIES OF TRIPHENYLAMINE BASED DYES FOR SOLAR CELL APPLICATIONS. A DFT STUDY

Abstract: Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2’-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2’-bithiophene unit in position 3 and 3’ by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Depende...