Theoretical design of D-π-A system new dyes candidate for DSSC application

Currently, dye-sensitized solar cells (DSSCs) are one of the energy technologies that has piqued the interest of researchers, due to their distinct characteristics such as excellent air stability, ease of synthesis and photovoltaic properties interesting. This work aims to study the optoelectronic properties and photovoltaic of six organic dyes based on phenothiazine (PTZ). The effects of bridging core modifications of recently synthesized PSB-4(R) molecule on structural, photovoltaic, electronic, and optical properties of D1-D6 are studied. Using the method Density Functional Theory (DFT) level of the B3LYP (Becke three-parameter Lee–Yang–Parr) exchange correlation functional with 6-31G (d, p) and time-dependent DFT (TD-DFT). According to the obtained results, optoelectronic properties and photovoltaic of the dyes, we can suggest that these designed molecules are better sensitizers as a candidate for the production of dye solar cells (DSSCs). This theoretical study paves the way for chemists to synthesize more efficient sensitizers for applications in dye solar cells.