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The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium Greens function method combined with density functional theory. The calculated transmission spectra of two configurations are strikingly distinctive. The open form lacks any significant transmission peak within a wide energy window, while the closed structure has two significant transmission peaks on the both sides of the Fermi level. The electronic transport properties of the molecular junction with closed structure under a small bias voltage are mainly determined by the tail of the transmission peak contributed unusually by the perturbed lowest perturbed unoccupied molecular orbital. The calculated on-off ratio of currents between the closed and open configurations is about two orders of magnitude, which reproduces the essential features of the experimental measured results. Moreover, we find that the switching behavior within a wide bias voltage window is extremely robust to both substituting F or S for H or O and varying end anchoring atoms from S to Se and Te.
We report on the phosphonic acid route for the grafting of functional molecules, optical switch (dithienylethene diphosphonic acid, DDA), on La0.7Sr0.3MnO3 (LSMO). Compact self-assembled monolayers (SAMs) of DDA are formed on LSMO as studied by topog
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport, we identify
Superparamagnetic tunnel junctions (SMTJs) are promising sources for the randomness required by some compact and energy-efficient computing schemes. Coupling SMTJs gives rise to collective behavior that could be useful for cognitive computing. We use
In a ferromagnetic nanodisk, the magnetization tends to swirl around in the plane of the disk and can point either up or down at the center of this magnetic vortex. This binary state can be useful for information storage. It is demonstrated that a si
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues, which is the s