Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to investigate the effect of methoxy and anisyl molecules attached to perylene, as well as the different positions of the sensitizers' π-spacers. The optical, spectroscopic, and electrochemical properties of designed sensitizers are investigated in dye-sensitized solar cell (DSSC) applications. Perylene serves as an electron donor and cyanoacrylic acid serves as an acceptor in the sensitizers under investigation.

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications - a theoretical approach.

A series of perylene-based novel metal-free organic dye sensitizers are designed and optimized for dye-sensitized solar cell (DSSC) applications. The electronic and optical properties are analyzed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approach. For perylene-based donors, the effects of additional donor units and different π-spacer positions were investigated.

Role of π conjugation in n-hexylphenothiazine dyes for solar cell-a density functional theory approach.

The N-hexylphenothiazine-based organic sensitizers are designed for Dye Sensitized Solar Cell (DSSC). The different π spacer (thiophene and cyanovinyl) groups were substituted in third and seventh position N-hexylphenothiazine. From the structural modifications, the π spacer effect was analyzed.

The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application - Theoretical approach.

10-Hexylphenoxazine based dyes with A-(π)-D-(π)-A architecture is designed and investigated systematically for dye-sensitized solar cell (DSSC) application by Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT). The designed sensitizers consist of 10-Hexylphenoxazine as electron donor and cyanoacrylic acid as an acceptor, connected by the Thiophene and Cyanovinyl π-spacers configurations with symmetrical and asymmetrical form. The effect of π-spacers configurations on the electronic and optical properties of the dyes is also investigated.

Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations.

The influence of different donor groups in quinoline based novel sensitizers for dye sensitized solar cell (DSSC) applications is analyzed by using density functional theory (DFT) and time dependent density functional theory (TD-DFT). Quinoline and donor functionalized quinoline based novel organic sensitizers have been designed with different π-spacers for DSSC applications. The ground state molecular structure of novel organic sensitizers is fully optimized by DFT calculation in both gas and chloroform phases.

The effect of different π-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach.

Twenty eight bi-anchored triphenylamine (TH-1 to TH-14) and phenyl modified triphenylamine (PH-TH-1 to PH-TH-14) based metal free organic dyes are designed for DSSC application. The electronic effect of different π-bridge configurations in donor-π-bridge-acceptor (D-π-A) structure was theoretically simulated and verified using density functional theory (DFT) and time dependent density functional theory (TD-DFT). The triphenylamine and phenyl modified triphenylamine groups are used as donor and cyanoacrylic acid group is used as acceptor.