Vacancy tuned thermoelectric properties and high spin filtering performance in graphene/silicene heterostructures

The main contribution of this paper is to study the spin caloritronic effects in defected graphene/silicene nanoribbon (GSNR) junctions. Each step-like GSNR is subjected to the ferromagnetic exchange and local external electric fields, and their responses are determined using the nonequilibrium Green’s function (NEGF) approach. To further study the thermoelectric (TE) properties of the GSNRs, three defect arrangements of divacancies (DVs) are also considered for a larger system, and their responses are re-evaluated. The results demonstrate that the defected GSNRs with the DVs can provide an almost perfect thermal spin filtering effect (SFE), and spin switching. A negative differential thermoelectric resistance (NDTR) effect and high spin polarization efficiency (SPE) larger than 99.99% are obtained. The system with the DV defects can show a large spin-dependent Seebeck coefficient, equal to Ss ⁓ 1.2 mV/K, which is relatively large and acceptable. Appropriate thermal and electronic properties of the GSNRs can also be obtained by tuning up the DV orientation in the device region. Accordingly, the step-like GSNRs can be employed to produce high efficiency spin caloritronic devices with various features in practical applications.

In Quest of Molecular Materials for Quantum Cellular Automata: Exploration of the Double Exchange in the Two-Mode Vibronic Model of a Dimeric Mixed Valence Cell

In this article, we apply the two-mode vibronic model to the study of the dimeric molecular mixed-valence cell for quantum cellular automata. As such, we consider a multielectron mixed valence binuclear - type cluster, in which the double exchange, as well as the Heisenberg-Dirac-Van Vleck exchange interactions are operative, and also the local (“breathing”) and intercenter vibrational modes are taken into account. The calculations of spin-vibronic energy spectra and the “cell-cell”-response function are carried out using quantum-mechanical two-mode vibronic approach based on the numerical solution of the dynamic vibronic problem. The obtained results demonstrate a possibility of combining the function of molecular QCA with that of spin switching in one electronic device and are expected to be useful from the point of view of the rational design of such multifunctional molecular electronic devices.

Controllable Spin Switching in a Single-Molecule Magnetic Tunneling Junction

A new type of spin-current filter is proposed that consists of a single-molecule magnet (SMM) coupled to two normal metal electrodes. It is shown that this tunneling junction can generate a highly spin-polarized current, whose spin polarization can be switched by means of magnetic fields and gate voltages applied to the SMM. This spin switching in the SMM tunnel junction arises from spin-selective single-electron resonant tunneling via the lowest unoccupied molecular orbit of the SMM. The electron current spectrum is still spin polarized in the absence of an external magnetic field, which can help to judge whether the molecule’s spin state has reached the ground-state doublet $$|\pm S\rangle$$ | ± S ⟩ . This device can be realized with current technologies and may have practical use in spintronics and quantum information.