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An efficient measure to improve the NLO performance by point charge electric field

2019; Elsevier BV; Volume: 182; Linguagem: Inglês

10.1016/j.ijleo.2019.01.040

1618-1336

Ting Zhang, Xue-Hong Wei, Ying Zuo, Jianbin Chao,

Solid-state spectroscopy and crystallography

An increasing number of scientists have focused on the methods to enhance the nonlinear optics (NLO) performance of classic candidates, by chemical design/synthesis or physical measure. In order to validate an innovative strategy to enhance NLO responses while keeping the intrinsic nature of its molecular hyperpolarizabilities through the assistance of point charge electric field, we investigate the efficiency on typical D-π-A molecular hyperpolarizabilities of 4-nitroaniline a couple of point electric charge ([email protected]+ & Cl− in our study), together with configuration distortion and uniform external electronic field. Our work shows that the most effective method to improve its molecular hyperpolarizability is the introduction of point electric charge among the three strategies, which is ˜ around 100 times of the value using external electronic field. Moreover, in our instance the increment of its NLO response can be achieved simply by the distance of a couple of ions. Hopefully, researches with controlling of point electric charge in theory will facilitate the development of NLO materials in experiment.