Abstract
We have investigated a series of thiophene- and bithiophene-based hydrazone crystals for second-order nonlinear optical applications. The investigated hydrazone crystals exhibit a large nonresonant second-harmonic generation efficiency about 2 orders of magnitude larger than urea. The T-NPH ((thiophene-2-carbaldehyde)-4-nitrophenylhydrazone) crystals having Pn space-group symmetry consist of two T-NPH molecules exhibiting a different conformation influenced by intermolecular interactions, which considerably affects their optical nonlinearities. We have examined the variation of microscopic and macroscopic nonlinearities with different molecular conformations in the T-NPH crystalline system by finite-field and density functional theory calculations.
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