Static Linear Polarizabilities and First Hyperpolarizabilities of Thiophene Derivatives: Potential Materials for Non Linear Optics
Static linear polarizabilities and first hyperpolarizabilities have been calculated for a number of thiophene derivatives (substituted 2,5 -diphenylthiophenes) which are synthesized and designed on the basis of donortransmitter-acceptor moiety in earlier experiment. The calculations are performed for various donor and acceptor groups using ab initio density functional theory (DFT). We found that the tensor components of linear polarizabilities and first hyperpolarizabilities are large and well comparable for various donor-acceptor substitutions indicating these molecules to be promising materials for application in nonlinear optoelectronics.
Keywords: Polarizability, ab initio calculations, Density functional theory, Thiophene derivatives, Optoelectronics.