Absorption Spectra and Electron Injection Study of the Donor Bridge Acceptor Sensitizers by Long Range Corrected Functional

作者：Irfan Ahmad^*

来源：Iranian Journal of Chemistry and Chemical Engineering (International English Edition), 2014, 33(2): 11-28.

• Dye-sensitized solar cells
• Absorption
• Light harvesting efficiency
• Electronic coupling constant
• Electron injection

Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PCM) has been used for evaluating bulk solvent effects at all stages. The efficient materials have been predicted and electron injection (Delta G(inject)), electron coupling constant ( |V-RP| ) and Light Harvesting Efficiency (LHE) has been discussed. By elongating the bridge all these three parameters Delta G(inject), |V-RP| and LHE enhanced which revealed that new designed sensitizers would be efficient.

• 出版日期2014