ISSN: 2249–9504
CAS CODEN: IJPCDX

DFT AND TD-DFT STUDY ON STRUCTURE AND OPTICAL PROPERTIES OF 2-ETHYLBENZONITRILEDYE SENSITIZER FOR SOLAR CELL APPLICATIONS

Abstract

Author(s): A. Prakasam,P.Sakthivel andPM. Anbarasan*

In this paper, we use Density Functional Theory (DFT) and TD-DFT theory, to calculate the geometry structure of 2-Ethylbenzonitrile, as well to predict its electronic structures, absorption (UVVis) spectra, polarizability, and the HOMO and LUMO orbitals as a possible indication of its usefulness for Organic dye solar cell application.

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