Quantum chemical computational studies on organic single crystals for potential optical applications

Abstract

In the recent trends of modern technological development, Crystal growth newlinetechnique plays vital role and has wide application in industries of electronics, fibre newlineoptic communication, opto-electronics and etc., The discovery and development of newlinenovel, complex materials with interesting and potentially useful properties was crucial newlineto scientific progress and economic growth. Crystals are orderly arrangements of newlineatoms or molecules. Materials in crystalline form have special optical and electrical newlineproperties, in many cases improved properties over randomly arranged materials. The newlinerequirement for better, cheaper, and larger single crystals has driven extensive newlineresearch and development in crystal growth. A crystalline material can be either a newlinesingle crystal or polycrystalline. newlineA single crystal consists of only one crystal, whereas the polycrystalline newlinematerial consists of many crystals separated by well-defined boundaries. It is difficult newlineto prepare single crystals when compared to polycrystalline materials and more effort newlineis needed for the growth of single crystals. The ability to make high quality single newlinecrystals of advanced materials is often one of the critical steps on the path to achieve newlinea material s full functionality as well as to completely elucidate its properties. newlineCrystal growth is a major stage of the crystallization process. newlineThe methods for growing crystals depend mainly on the fabrication of devices. The newlinefabrication of electronic, optical and laser based devices need bulk single crystals that newlinecan be grown by the solution, melt, hydrothermal methods etc. Hence, it is essential newlineto understand the different crystal growth techniques for various applications. The newlinepresent compounds were grown on slow solvent evaporation method.In the present research work, the structure property relationship of a newlinematerial is established through density functional theory.