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The switching behaviour of stilbene molecular system (SMS) device is investigated with the help of non-equilibrium Greens function (NEGF) approach using first principles calculation. The transmission spectrum of cis-isomers confirmed that more electrons are transferred across the SMS-device using optical excitation by the spin of C$=$C bond by torsion angle $(theta=180^circ)$. The current-voltage characteristics show the lower magnitude of current for trans-stilbene and higher magnitude of current for cis-stilbene for an externally applied bias voltage. The outcome of the proposed work suggests that cis and trans-stilbene molecular device can be used as a switch.
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its qu
The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Greens functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are studied in
A first-principles approach based on Density Functional Theory and Non-Equilibrium Greens functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry
Exploring low-loss two-dimensional plasmon modes is considered central for achieving light manipulation at the nanoscale and applications in plasmonic science and technology. In this context, pump-probe spectroscopy is a powerful tool for investigati
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in electronic devices and sensors. Using density functional theory (DFT), i