Dft investigations of the molecular Properties of conjugated organic Semiconductors

Abstract

OLED s is an enthralling solid state lightening device and have a newlinegreat potential in the application of opto-electronic devices. Due to the high newlineresolution of lighting and displaying technology OLEDs have generated a great newlineinterest on research. Apart from OLEds, researchers also have considerable newlineinterest in the application of NLO devices due to their technological newlineapplication in areas such as optical telecommunications, signal processing and newlineimage transmission. newlineChapter 1 introduces the basics of and#61552; -conjugated organic newlinesemiconductors, silver clusters, computational modelling and marcus theory. newlineChapter 2 describes the role of theoretical background of quantum newlinechemical modelling, importance of density functional theory, Time-Dependent newlineDensity Functional Theory (TD-DFT) and its simulation. Quantum chemical newlinemodelling is a powerful tool in executing theoretical calculations for physical newlineproperties of organic molecules and clusters. The properties of the molecular newlinesystem are calculated by solving Schrodinger equation when the energy of the newlinechemical system is quantized interms of wavefunction. This chapter clearly newlineexplains the mathematical complexities involved, to solved the schrodinger newlineequation by introducing various approximation. The Schrodinger equation newlinefinalized with Hartee-Fock (HF) approximation or central field approximation newlineare carried out in iterative methods. This method is known as (Self-consistent newlinefield) SCF method. The chapter also deals with basis set, basis function, newlineHohenberg and Kohn theorem, Kohn-Sham formulations, Local Spin Density newlineApproximation (LSDA) and Generalized Gradient Approximation (GGA). newline