NLO properties of newly designed molecular switches using C۲۰&C۴۰ nanowires

In this research, the non-linear electrical and optical properties of the molecular switches formed bythe nano bud obtained from the hybridization of C۲۰ and C۴۰ fullerenes have been investigated using DFTcalculation methods. Also, the effect of different electric fields on the nonlinear structural, electrical andoptical properties was investigated. It was observed that due to the increase of the applied electric field, thedistance between HOMO and LUMO has decreased drastically and therefore its electrical conductivity hasincreased well, which exactly corresponds to the molecular switch being turned on.It was also observed that due to the increase of the field intensity, the nonlinear optical properties of themolecular switch have also been improved. Thus, with the increase in the intensity of the electric field, theamount of polarizability and the first hyperpolarizability obtained in different fields increased greatly

کلیدواژه ها:

Nanobud ، NLO ، Molecular Switches ، NBO