TY - JOUR ID - 10748 TI - Absorption Spectra and Electron Injection Study of the Donor Bridge Acceptor Sensitizers by Long Range Corrected Functional JO - Iranian Journal of Chemistry and Chemical Engineering JA - IJCCE LA - en SN - 1021-9986 AU - Irfan, Ahmad AD - Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, SAUDI ARABIA Y1 - 2014 PY - 2014 VL - 33 IS - 2 SP - 11 EP - 28 KW - Dye-sensitized solar cells KW - Absorption KW - Light harvesting efficiency KW - Electronic coupling constant KW - Electron injection DO - 10.30492/ijcce.2014.10748 N2 - 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. UR - https://ijcce.ac.ir/article_10748.html L1 - https://ijcce.ac.ir/article_10748_49989d3332d531dd5d92f582912e971a.pdf ER -