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

Document Type: Research Article

Author

Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, SAUDI ARABIA

Abstract

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 (ΔGinject), electron coupling constant ( |VRP| ) and Light Harvesting Efficiency (LHE) has been discussed. By elongating the bridge all these three parameters ΔGinject, |VRP| and LHE enhanced which revealed that new designed sensitizers would be efficient.

Keywords

Main Subjects


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