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Paper Information

Journal:   IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE)   2014 , Volume 33 , Number 2; Page(s) 11 To 28.
 
Paper: 

ABSORPTION SPECTRA AND ELECTRON INJECTION STUDY OF THE DONOR BRIDGE ACCEPTOR SENSITIZERS BY LONG RANGE CORRECTED FUNCTIONAL

 
 
Author(s):  AHMAD IRFAN*
 
* DEPARTMENT OF CHEMISTRY, FACULTY OF SCIENCE, KING KHALID UNIVERSITY, ABHA 61413, 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 (?Ginject), electron coupling constant (|VRP|) and Light Harvesting Efficiency (LHE) has been discussed. By elongating the bridge all these three parameters ?Ginject, |VRP| and LHE enhanced which revealed that new designed sensitizers would be efficient.

 
Keyword(s): DYE-SENSITIZED SOLAR CELLS, ABSORPTION, LIGHT HARVESTING EFFICIENCY, ELECTRONIC COUPLING CONSTANT, ELECTRON INJECTION
 
References: 
 
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