اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدSimulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Greens Functions
307
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular dynamics simulations, electronic structure calculations, and a transport theory that uses time-dependent non-equilibrium Greens functions. We apply the methodology to investigate the charge transport in C$_{60}$-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors.
قيم البحث
اقرأ أيضاً
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding approximation for th
e electrodes in the frame of the Keldysh Greens function formalism. In addition we present an extension so as to include effects of the two-particle propagator. Our procedure is demonstrated for a dithiolbenzene molecule between silver electrodes. The full current-voltage characteristic is calculated. Specific conclusions for the contribution of correlation and two-particle effects are derived. The latter are found to contribute about 5% to the current. The order of magnitude of the current coincides with experiments.
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding appro
ximation for the electrodes in the frame of the Keldysh Greens function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in current exp
erimental devices. Starting from the Kubo formula, we develop a theoretical framework that relates the time-dependent quantum dynamics of electrons to the frequency-dependent conductivity. The electron mobility is then calculated through a relaxation time approximation that accounts for quantum localization corrections beyond Boltzmann theory, and allows us to efficiently address the interplay between highly conducting states in the band range and localized states induced by disorder in the band tails. The emergence of a transient localization phenomenon is shown to be a general feature of organic semiconductors, that is compatible with the bandlike temperature dependence of the mobility observed in pure compounds. Carrier trapping by extrinsic disorder causes a crossover to a thermally activated behavior at low temperature, which is progressively suppressed upon increasing the carrier concentration, as is commonly observed in organic field-effect transistors. Our results establish a direct connection between the localization of the electronic states and their conductive properties, formalizing phenomenological considerations that are commonly used in the literature.
The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors, thermoelectri
cs, and phase charge memory cells. Despite the commercial success of nanocrystals as optical absorbers and emitters, applications involving charge transport through NC semiconductors have eluded exploitation due to the inability for predictive control of their electronic properties. Here, we perform large-scale, ab-initio simulations to understand carrier transport, generation, and trapping in NC-based semiconductors from first principles. We use these findings to build the first predictive model for charge transport in NC semiconductors, which we validate experimentally. Our work reveals that we have been thinking about transport in NC semiconductors incorrectly. Our new insights provide a path for systematic engineering of NC semiconductors, which in fact offer previously unexplored opportunities for tunability not achievable in other semiconductor systems.
We have applied the photoexcited muon spin spectroscopy technique (photo-$mu$SR) to intrinsic germanium with the goal of developing a new method for characterizing excess carrier kinetics in a wide range of semiconductors. Muon spin relaxation rates
can be a unique measure of excess carrier density and utilized to investigate carrier dynamics. The obtained carrier lifetime spectrum can be modeled with a simple diffusion equation to determine bulk recombination lifetime and carrier mobility. Temperature dependent studies of these parameters can reveal the recombination and diffusion mechanism.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
