Conspectus Molecular electronics is at the forefront of interdisciplinary research, offering a
significant extension of the capabilities of conventional silicon-based technology as well as …

In this study, using the first-principles method, we theoretically investigated the spin-
dependent transport properties of a phthalocyanine (Pc) molecule, which is sandwiched …

By using the first-principles method, here we have theoretically investigated the effects of the
head group on the rectifying and spin filtering properties of metallocenyl-functionalized …

Using nonequilibrium Green's function method combined with density functional theory, here
we show that the rectification performance of molecular diodes, consisting of a single n …

π-stacked organic electronic materials are tunable light absorbers with many potential
applications in optoelectronics. The optical properties of such molecules are highly …

Molecular-scale magnetic devices have attracted great attention of research in recent years.
In this work, by using the non-equilibrium Green's function (NEGF) method in combination …

Designing molecular switches with high stability and performance is still a great challenge in
the field of molecular electronics. For this aim, key factors influencing the charge transport …

We present a first-principles many-body perturbation theory study of the role of
intermolecular coupling in the optoelectronic properties of a one-dimensional (1D) π …

Achieving high performance in molecular scale diode devices remains a formidable
challenge due to the complexity of the charge transport process and the difficulty in device …

Quantum interference in cross-conjugated molecules can be utilized to construct molecular
quantum interference effect transistors. However, whether its application can be achieved …