Electronic transport properties of indolyl spirooxazine/merooxazine-based light-driven molecular switch: The effect of amino/nitro substituents

TL;DR

This study investigates how amino and nitro substituents affect the electronic transport and switching behavior of indolyl spirooxazine/merooxazine molecules using first-principles calculations, revealing tunable current ratios.

Contribution

It demonstrates that substituents can significantly modify energy levels and enhance the ON/OFF current ratio in molecular switches, providing insights for designing efficient light-driven molecular devices.

Findings

MO exhibits larger current than SO

Substituents shift energy levels and improve switching ratio

Molecular wires can be tuned for better performance

Abstract

By applying non-equilibrium Green's function formulation combined with first-principles density functional theory,we explore the electronic transport properties of indolinospironaphthoxazine (SO)/indolinomeronaphthoxazine (MO).The results indicate that the MO allows a far larger current than the SO.The substituent group can cause the shift of the energy levels.Higher ON/OFF current ratio can be obtained if either amino or nitro substituent is placed at the position of naphthalene moiety.Our results suggest that such molecular wires can generally display perfect switching function and the efficiency can be tuned flexibly by adding certain substituent groups to the molecules.