Computation of the Spatial Distribution of Charge-Carrier Density in Disordered Media.

The space- and temperature-dependent electron distribution n(r,T) determines optoelectronic properties of disordered semiconductors. It is a challenging task to get access to n(r,T) in random potentials, while avoiding the time-consuming numerical solution of the Schrödinger equation. We present several numerical techniques targeted to fulfill this task.

Energy Scales of Compositional Disorder in Alloy Semiconductors.

The study of semiconductor alloys is currently experiencing a renaissance. Alloying is often used to tune the material properties desired for device applications. It allows, for instance, to vary in broad ranges the band gaps responsible for the light absorption and light emission spectra of the materials.

Tunneling current modulation in atomically precise graphene nanoribbon heterojunctions.

Lateral heterojunctions of atomically precise graphene nanoribbons (GNRs) hold promise for applications in nanotechnology, yet their charge transport and most of the spectroscopic properties have not been investigated. Here, we synthesize a monolayer of multiple aligned heterojunctions consisting of quasi-metallic and wide-bandgap GNRs, and report characterization by scanning tunneling microscopy, angle-resolved photoemission, Raman spectroscopy, and charge transport. Comprehensive transport measurements as a function of bias and gate voltages, channel length, and temperature reveal that charge transport is dictated by tunneling through the potential barriers formed by wide-bandgap GNR segments.

STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens.

We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space.

Charge transport mechanism in lead oxide revealed by CELIV technique.

Although polycrystalline lead oxide (PbO) belongs to the most promising photoconductors for optoelectronic and large area detectors applications, the charge transport mechanism in this material still remains unclear. Combining the conventional time-of-flight and the photo-generated charge extraction by linear increasing voltage (photo-CELIV) techniques, we investigate the transport of holes which are shown to be the faster carriers in poly-PbO. Experimentally measured temperature and electric field dependences of the hole mobility suggest a highly dispersive transport.

Theoretical tools for the description of charge transport in disordered organic semiconductors.

Hopping conduction is widely considered the dominant charge transport mechanism in disordered organic semiconductors. Although theories of hopping transport have been developed in detail for applications to inorganic amorphous materials, these theories are often out of scope for the community working with organic amorphous systems. Theoretical research on charge transport in organic systems is overwhelmed by phenomenological fittings of numerical results by equations, which often make little physical sense.

Energy position of the transport path in disordered organic semiconductors.

The concept of transport energy is the most transparent theoretical approach to describe hopping transport in disordered systems with steeply energy dependent density of states (DOS), in particular in organic semiconductors with Gaussian DOS. This concept allows one to treat hopping transport in the framework of a simple multiple-trapping model, replacing the mobility edge by a particular energy level called the transport energy. However, there is no consensus among researchers on the position of this transport level.

How to find out the density of states in disordered organic semiconductors.

We suggest a recipe on how to determine the density of states (DOS) in disordered organic semiconductors from the measured dependence of the charge carrier mobility on the concentration of carriers n. The recipe is based on a theory for the concentration-dependent mobility. As an example, we apply our theoretical results to experimental data obtained on two polymers and show that from the class of trial DOS functions g(ε)∝exp{-(ε/σ)(p)}, only those with p>1.

Formation energies of antiphase boundaries in GaAs and GaP: an ab Initio study.

Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V heterostructures on silicon or germanium substrates. The formation energies of {110}, {111}, {112}, and {113} antiphase boundaries in GaAs and GaP were studied theoretically using a full-potential linearized augmented plane-wave density-functional approach. Results of the study reveal that the stoichiometric {110} boundaries are the most energetically favorable in both compounds.

Exact solution for hopping dissociation of geminate electron-hole pairs in a disordered chain.

A universal theoretical description of the dissociation problem for electron-hole pair on a one-dimensional chain in the hopping regime is proposed. Widely used results of Frenkel and Onsager theories are obtained as particular cases of the general solution. The application of the analytical theory to disordered chains shows that disorder enhances dissociation of geminate electron-hole pairs at low electric fields and suppresses at high fields.

Effects of dynamic disorder on the charge transport via DNA molecules.

Electron hopping transport along the DNA chain is studied theoretically by a straightforward numerical solution of the time-dependent Schrödinger equation. Results are given for the hole transition rates between two guanine bases bridged by sequences of the adenine-thymine bases with various lengths. Two models are considered: (i) with time-independent chain structure and (ii) with positions of bases on the bridge oscillating with time.