Related papers: Modeling Charge Transport in C60-based Self-assemb…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
We present a theoretical framework for the calculation of charge transport through nanowire-based Schottky-barrier field-effect transistors that is conceptually simple but still captures the relevant physical mechanisms of the transport…
Polyoxometalates (POMs) are redox-active molecular oxides, which attract growing interest for their integration into nano-devices, such as high-density data storage non-volatile memories. In this work, we investigated the electrostatic…
Electronic conduction in conjugated polymers is of emerging technological interest for high-performance optoelectronic and thermoelectric devices. A completely new aspect and understanding of the conduction mechanism on conducting polymers…
In molecular electronic conduction, exotic lattice morphologies often give rise to exotic behaviors. Among 2D systems, graphene is a notable example. Recently, a stable amorphous version of graphene called Monolayer Amorphous Carbon (MAC)…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity $\kappa\sub{L}$ through large compositional disorder. However, here we show that for a given mechanism, such as mass…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
The performance of organic semiconductor devices is linked to highly-ordered nanostructures of self-assembled molecules and polymers. We employ many-body perturbation theory and study the excited states in bulk compolymers. We discover that…
We develop a mean-field theory of carrier-induced ferromagnetism in diluted magnetic semiconductors. Our approach represents an improvement over standard RKKY model allowing spatial inhomogeneity of the system, free-carrier spin…
The apparently counterintuitive carrier concentration-dependent electronic properties of layered cobaltates have attracted wide interest. Here we point out that very similar carrier-concentration dependence has previously been noted in…
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function…
We present a comprehensive theory of spin transport in a non-degenerate semiconductor that is in contact with multiple ferromagnetic terminals. The spin dynamics in the semiconductor is studied during a perturbation of a general,…
We study intrinsic charge-carrier scattering mechanisms and determine their contribution to the transport properties of the two-dimensional ferromagnet Fe$_3$GeTe$_2$. We use state-of-the-art first-principles calculations combined with the…
Ferromagnetic substrates can significantly influence the electromagnetic response of a coated conductor to an external magnetic field and transport current. This study analyzes this response theoretically using the thin shell…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
Spin crossover (SCO) complexes are highly promising candidates for a myriad of potential applications in room-temperature electronics; however, as it stands, establishing a clear connection between their spin-state switching and transport…
We investigate experimentally the transport properties of single-walled carbon nanotube bundles as a function of temperature and applied current over broad intervals of these variables. The analysis is performed on arrays of nanotube…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
In this review we focus on electronic transport through semiconductor nanostructures which are driven by ac fields. Along the review we describe the available experimental information on different nanostructures, like resonant tunneling…