DFT on Rhodamine B Doped BIS Thiourea Cadmium Chloride (BTCC) Crystals for Nonlinear Optical Applications - A New Approach

M. Kalaiselvan, P. Kumaresan

Abstract: The stability of Bis Thiourea Cadmium Chloride (BTCC) single crystal was improved by doping Rhodamine B. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The developments try in extensive scale with this enhanced pH qualities is required to yield mass crystal appropriate for laser combination tests and SHG device applications. The optical, DFT studies and non-linear optical properties of the dye doped crystals were analyzed.

Keywords: Solution Growth, BTCC crystals, DFT, Homo- Lumo Studies, SHG measurements