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At least 235 records · Page 13

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NASA NTRS2005

Electronic Transport through Self Assembled Thiol Molecules: Effect of Monolayer Order, Dynamics and Temperature

We present the charge transport and tunneling conductance of self assembled organic thiol molecules and discuss the influence of order and dynamics in the monolayer on the transport behavior and the effect of temperature. Conjugated thiol molecular wires and organometals such as terpyridine metal complexes provide a new platform for molecular electronic devices and we study their self assembly on Au(111) substrates by the scanning tunneling microscope. Determining the organization of the molecule and the ability to control the nature of its interface with the substrate is important for reliable performance of the molecular electronic devices. By concurrent scanning tunneling microscopy and spectroscopy studies on SAMs formed from oligo (phenelyne ethynelyne) monolayers with and without molecular order, we show that packing and order determine the response of a self assembled monolayer (SAM) to competing interactions. Molecular resolution STM imaging in vacuum shows that the OPES adopt an imcommensurate SAM structure on Au(111) with a rectangular unit cell. Tunneling spectroscopic measurements were performed on the SAM as a function of junction resistance. STS results show that the I-Vs are non linear and asymmetric due to the inherent asymmetry in the molecular structure, with larger currents at negative sample biases. The asymmetry increases with increasing junction resistance due to the asymmetry in the coupling to the leads. This is brought out clearly in the differential conductance, which also shows a gap at the Fermi level. We also studied the effect of order and dynamics in the monolayer on the charge transport and found that competing forces between the electric field, intermolecular interactions, tip-molecule physisorption and substrate-molecule chemisorption impact the transport measurements and its reliability and that the presence of molecular order is very important for reproducible transport measurements. Thus while developing new electronic platforms based on molecules, it is important to have a good control of the molecule-substrate interface, for the devices to perform reliably. While such a control would minimize fluctuations and dynamics in the ensemble, the real challenge is to develop device architectures that are tolerant to fluctuations, since they cannot be totally eliminated in these low dimensional soft systems. Results of temperature dependent STS measurements will also be discussed.

Dholakia, Geetha↗

DOE OSTI2021

Machine learning to accelerate screening for Marcus reorganization energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic devices, such as solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use toward screening new compounds with low internal reorganization energies. Our models have an overall root mean square error (RMSE) of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

14 SOLAR ENERGY↗

DOE OSTI2022

Tradeoff between Intermolecular Interaction and Backbone Disorder by High Molecular Dipole Block for Improving Blend Morphology of Polymer Solar Cells

Constructing terpolymer has attracted increasing attention as a strategy to improve the performance of polymer solar cell. Terpolymer usually offers an opportunity to lower the frontier molecular orbital energy level, introduces additional absorption band and sometimes optimizes the morphology of the active blend. Generally, the additional segment in terpolymer backbone inevitably introduces backbone disorder, which causes entropy rises. However, selecting a suitable dipole unit introduces extra driving forces for crystallization by enhancing intermolecular interactions. This provides a handy knob for tradeoff between intermolecular interaction and backbone disorder, thus regulating the blend morphology. In this study, a high dipole and electron-deficient group of pyrrolo[3,4-f ]benzotriazole-5,7(6H)-dione (TzBI) is incorporated into the high-performance donor polymer and a series of terpolymers with different content of TzBI are designed. As expected, the morphology is optimized gradually for improving charge generation and charge transport, also suppressing charge recombination. The champion device with 10% TzBI exhibited a power conversion efficiency (PCE) of 18.36%, which is 5% increase compared to the controlled device. This study presents a charming terpolymer strategy by highly electron-deficient and high dipole segment to realize a tradeoff between intermolecular interaction and backbone disorder, facilitating the optimization of morphology and elevation of fill factor and device efficiency.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Carboxylating Elastomer via Thiol‐Ene Click Reaction to Improve Miscibility with Conjugated Polymers for Mechanically Robust Organic Solar Cells with Efficiency of 19%

Abstract Incorporating flexible insulating polymers is a straightforward strategy to enhance the mechanical properties of rigid conjugated polymers, enabling their use in flexible electronic devices. However, maintaining electronic characteristics simultaneously is challenging due to the poor miscibility between insulating polymers and conjugated polymers. This study introduces the carboxylation of insulating polymers as an effective strategy to enhance miscibility with conjugated polymers via surface energy modulation and hydrogen bonding. The carboxylated elastomer, synthesized via a thiol‐ene click reaction, closely matches the surface energy of the conjugated polymer. This significantly improves the mechanical properties, achieving a high crack‐onset strain of 21.48%, surpassing that (5.93%) of the unmodified elastomer:conjugated polymer blend. Upon incorporating the carboxylated elastomer into PM6:L8‐BO‐based organic solar cells, an impressive power conversion efficiency of 19.04% is attained, which top‐performs among insulating polymer‐incorporated devices and outperforms devices with unmodified elastomer or neat PM6:L8‐BO. The superior efficiency is attributed to the optimized microstructures and enhanced crystallinity for efficient and balanced charge transport, and suppressed charge recombination. Furthermore, flexible devices with 5% carboxylated elastomer exhibit superior mechanical stability, retaining ≈88.9% of the initial efficiency after 40 000 bending cycles at a 1 mm radius, surpassing ≈83.5% for devices with 5% unmodified elastomer.

Chemistry↗

DOE OSTI2024

Local Chemical Enhancement and Gating of Organic Coordinated Ionic-Electronic Transport

Superior properties in organic mixed ionic-electronic conductors (OMIECs) over inorganic counterparts have inspired intense interest in biosensing, soft-robotics, neuromorphic computing, and smart medicine. However, slow ion transport relative to charge transport in these materials is a limiting factor. Here, it is demonstrated that hydrophilic molecules local to an interfacial OMIEC nanochannel can accelerate ion transport with ion mobilities surpassing electrophoretic transport by more than an order of magnitude. Furthermore, ion access to this interfacial channel can be gated through local surface energy. This mechanism is applied in a novel sensing device, which electronically detects and characterizes chemical reaction dynamics local to the buried channel. The ability to enhance ion transport at the nanoscale in OMIECs as well as govern ion transport through local chemical signaling enables new functionalities for printable, stretchable, and biocompatible mixed conduction devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Dominant Role of Hole Transport Pathway in Achieving Record High Photoconductivity in Two‐Dimensional Metal–Organic Frameworks

Abstract Metal–organic frameworks (MOFs) with mobile charges have attracted significant attention due to their potential applications in photoelectric devices, chemical resistance sensors, and catalysis. However, fundamental understanding of the charge transport pathway within the framework and the key properties that determine the performance of conductive MOFs in photoelectric devices remain underexplored. Herein, we report the mechanisms of photoinduced charge transport and electron dynamics in the conductive 2D M−HHTP (M=Cu, Zn or Cu/Zn mixed; HHTP=2,3,6,7,10,11‐hexahydroxytriphenylene) MOFs and their correlation with photoconductivity using the combination of time‐resolved terahertz spectroscopy, optical transient absorption spectroscopy, X‐ray transient absorption spectroscopy, and density functional theory (DFT) calculations. We identify the through‐space hole transport mechanism through the interlayer sheet π–π interaction, where photoinduced hole state resides in HHTP ligand and electronic state is localized at the metal center. Moreover, the photoconductivity of the Cu−HHTP MOF is found to be 65.5 S m −1 , which represents the record high photoconductivity for porous MOF materials based on catecholate ligands.

Wang, Denan↗

DOE OSTI2023

Dominant Role of Hole Transport Pathway in Achieving Record High Photoconductivity in Two‐Dimensional Metal–Organic Frameworks

14 SOLAR ENERGY↗

DOE OSTI2022

Momentum conservation in current drive and alpha-channeling-mediated rotation drive

Alpha channeling uses waves to extract hot ash from a fusion plasma, transferring energy from the ash to the wave. It has been proposed that this process could create a radial electric field, efficiently driving E × B rotation. However, existing theories ignore the nonresonant particles, which play a critical role in enforcing momentum conservation in quasilinear theory. Because cross field charge transport and momentum conservation are fundamentally linked, this non-consistency throws the rotation drive into question. This paper has two main goals. First, we provide a pedantic and cohesive introduction to the recently developed simple, general, self-consistent quasilinear theory for electrostatic waves that explains the torques which allow for current drive parallel to the magnetic field, and charge extraction across it; a theory that has largely resolved the question of rotation drive by alpha channeling. We show how the theory reveals a fundamental difference between the reaction of nonresonant particles to plane waves that grow in time vs steady-state waves that have a nonuniform spatial structure, allowing rotation drive in the latter case while precluding it in the former, and we review the local and global conservation laws that lead to this result. Second, we provide two new results in support of the theory. First, we provide a novel two-particle Hamiltonian model that rigorously establishes the relationship between charge transport and momentum conservation. Second, we compare the new quasilinear theory to the oscillation-center theories of ponderomotive forces, showing how the latter often obscure the time-dependent nonresonant recoil, but ultimately lead to similar results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Intrachain Electron Transport in a Naphthalene Diimide–Bithiophene Copolymer: A Mixed-Valence Approach

The mechanism of electron transport in the polymer P(NDI2OD-T2) (poly(N,N'-bis-2-octyldodecylnaphthalene-1,4,5,8-bis-dicarboximide-2,6-diyl-alt-2,2'-bithiophene-5,5'-diyl), N2200) is investigated. Here, we use spectroelectrochemical measurements on P(NDI2OD-T2), spectroscopic studies of a chemically reduced model compound, 2,2'-(2,2'-bithiophene-5,5'-diyl)-bis(N,N'-di-n-hexylnaphthalene-1,8:4,5-bis(dicarboximide)) (NDI-T2-NDI), and electronic structure calculations to evaluate the microscopic charge-transport parameters. Experimental and computational data suggest that NDI-T2-NDI•– is a class-II mixed-valence compound, strongly supporting the small-polaron hopping model as a charge-transport mechanism for electrons along polymer chains in P(NDI2OD-T2). The electronic coupling between the NDI redox units is at least 21 meV, while the reorganization energy is between 0.45 and 0.56 eV. Using a hopping model, we estimated the mobility and activation energy for electron transport along P(NDI2OD-T2) polymer chains to be 0.15 cm 2 V –1 s –1 and 60 meV, respectively. Our study elucidates a long-standing issue of explaining the coexistence in P(NDI2OD-T2) of localized redox sites with relatively large electron mobilities more usually achieved only in highly conjugated polymers.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Imaging Carrier Dynamics and Transport in Hybrid Perovskites with Transient Absorption Microscopy

In this review, the recent progress in using transient absorption microscopy to image charge transport and dynamics in semiconducting hybrid organic–inorganic perovskites is discussed. The basic principles, instrumentation, and resolution of transient absorption microscopy are outlined. With temporal resolution as high as 10 fs, sub-diffraction-limit spatial resolution, and excited-state structural resolution, these experiments have provided crucial details on charge transport mechanisms that have been previously obscured in conventional ultrafast spectroscopy measurements. Morphology-dependent mapping unveils spatial heterogeneity in carrier recombination and cooling dynamics. By spatially separating the pump and probe beams, carrier transport across grain boundaries has been directly visualized. Further, femtosecond temporal resolution allows for the examination of nonequilibrium transport directly, revealing extraordinarily long-range hot carrier migration. The application of transient absorption microscopy is not limited to hybrid perovskites but can also be useful for other polycrystalline materials in which morphology plays an important role in carrier transport.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Transport of charged particles in the earth's magnetosphere

A review of recent data on and conceptions of processes in which high energy particles are transported across magnetic shells in the earth's magnetosphere is presented. The processes discussed include adiabatic processes (with conservation of all three adiabatic invariants of charged particle motion in the magnetic field), diffusion processes (with violation of only the third or third and second invariants), and the so-called fast nonadiabatic processes, which appear to result from the action of strong electric fields.

Shalimov, V. P.↗

DOE OSTI2020

Nanoshell quantum dots: Quantum confinement beyond the exciton Bohr radius

Nanoshell quantum dots (QDs) represent a novel class of colloidal semiconductor nanocrystals (NCs), which supports tunable optoelectronic properties over the extended range of particle sizes. Traditionally, the ability to control the bandgap of colloidal semiconductor NCs is limited to small-size nanostructures, where photoinduced charges are confined by Coulomb interactions. A notorious drawback of such a restricted size range concerns the fact that assemblies of smaller nanoparticles tend to exhibit a greater density of interfacial and surface defects. This presents a potential problem for device applications of semiconductor NCs where the charge transport across nanoparticle films is important, as in the case of solar cells, field-effect transistors, and photoelectrochemical devices. Furthermore, the morphology of nanoshell QDs addresses this issue by enabling the quantum-confinement in the shell layer, where two-dimensional excitons can exist, regardless of the total particle size. Such a geometry exhibits one of the lowest surface-to-volume ratios among existing QD architectures and, therefore, could potentially lead to improved charge-transport and multi-exciton characteristics. The expected benefits of the nanoshell architecture were recently demonstrated by a number of reports on the CdS bulk /CdSe nanoshell model system, showing an improved photoconductivity of solids and increased lifetime of multi-exciton populations. Along these lines, this perspective will summarize the recent work on CdS bulk /CdSe nanoshell colloids and discuss the possibility of employing other nanoshell semiconductor combinations in light-harvesting and lasing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Coupled Charge and Radiation Transport Processes in Thermophotovoltaic and Thermoradiative Cells

Accurate modeling of charge transport and both thermal and luminescent radiation is crucial to the understanding and design of radiative thermal energy converters. Charge-carrier dynamics in semiconductors are well-described by the Poisson-drift-diffusion equations, and thermal radiation in emitter-absorber structures can be computed using multilayer fluctuational electrodynamics. These two types of energy flows interact through radiation absorption or luminescence and charge-carrier generation or recombination. However, past research has typically only assumed limited interaction, with thermal radiation absorption as an input for charge-carrier models to predict device performance. To examine this assumption, we develop a fully coupled iterative model of charge and radiation transport in semiconductor devices, and we use our model to analyze near-field and far-field GaSb thermophotovoltaic and thermoradiative systems. By comparing our results with past methods that do not consider cross-influences between charge and radiation transport, we find that a fully coupled approach is necessary to accurately model photon recycling and near-field enhancement of external luminescence. As these effects can substantially alter device performance, our modeling approach can aid in the design of efficient thermophotovoltaic and thermoradiative systems.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

Exploring Mixed Ionic–Electronic-Conducting PVA/PEDOT:PSS Hydrogels as Channel Materials for Organic Electrochemical Transistors

Here, we report the preparation and evaluation of PVA/PEDOT:PSS-conducting hydrogels working as channel materials for OECT applications, focusing on the understanding of their charge transport and transfer properties. Our conducting hydrogels are based on crosslinked PVA with PEDOT:PSS interacting via hydrogen bonding and exhibit an excellent swelling ratio of ~180–200% w/w. Our electrochemical impedance studies indicate that the charge transport and transfer processes at the channel material based on conducting hydrogels are not trivial compared to conducting polymeric films. The most relevant feature is that the ionic transport through the swollen hydrogel is clearly different from the transport through the solution, and the charge transfer and diffusion processes govern the low-frequency regime. In addition, we have performed in operando Raman spectroscopy analyses in the OECT devices supported by first-principle computational simulations corroborating the doping/de-doping processes under different applied gate voltages. The maximum transconductance (gm~1.05 μS) and maximum volumetric capacitance (C*~2.3 F.cm -3 ) values indicate that these conducting hydrogels can be promising candidates as channel materials for OECT devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Variability and origins of grain boundary electric potential detected by electron holography and atom-probe tomography

A number of grain boundary phenomena in ionic materials, in particular, anomalous (either depressed or enhanced) charge transport, have been attributed to space charge effects. Developing effective strategies to manipulate transport behaviour requires deep knowledge of the origins of the interfacial charge, as well as its variability within a polycrystalline sample with millions of unique grain boundaries. Electron holography is a powerful technique uniquely suited for studying the electric potential profile at individual grain boundaries, whereas atom-probe tomography provides access to the chemical identify of essentially every atom at individual grain boundaries. Using these two techniques, we show in this paper that the space charge potential at grain boundaries in lightly doped, high-purity ceria can vary by almost an order of magnitude. We further find that trace impurities (<25 ppm), rather than inherent thermodynamic factors, may be the ultimate source of grain boundary charge. These insights suggest chemical tunability of grain boundary transport properties. A number of grain boundary phenomena in ionic materials, such as anomalous charge transport, have been attributed to space charge effects. Space charge potential at grain boundaries in lightly doped, high-purity ceria is now shown to vary by almost an order of magnitude.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Simultaneous holographic and photocurrent studies of the photorefractive effect in LiTaO3 and LiNbO3

In reduced LiNbO3:Mn both the photorefractive sensitivity and the simultaneously measured photocurrent result from drift with a polarization-dependent effective 'internal field' of about 6 kV/cm. In reduced undoped LiTaO3 the observed difference in applied fields of the minimum photorefractive sensitivity and zero photocurrent imply charge transport is by a mechanism that cannot be completely described by diffusion and drift in an electric field. The direct measurement of the harmonic content of phase gratings written in several LiNbO3 and LiTaO3 crystals shows termination of charge-transport results from the space-charge field of the hologram.

Spinhirne, J. M.↗

DOE OSTI2023

Elimination of the bias-stress effect in ligand-free quantum dot field-effect transistors

Field-effect transistors (FETs) made from colloidal quantum dot (QD) solids commonly suffer from current–voltage hysteresis caused by the bias-stress effect (BSE), which complicates fundamental studies of charge transport in QD solids and the use of QD FETs in electronics. Here, we show that the BSE can be eliminated in n-channel PbSe QD FETs by first removing the QD ligands with a dose of H 2 S gas and then infilling the QD films with alumina by atomic layer deposition (ALD). The H 2 S-treated, alumina-infilled FETs have stable, hysteresis-free device characteristics (total short-term stability), indefinite air stability (total long-term stability), and a high electron mobility of up to 14 cm 2 V −1 s −1 , making them attractive for QD circuitry and optoelectronic devices. The BSE-free devices are utilized to conclusively establish the dependence of the electron mobility on temperature and QD diameter. We demonstrate that the BSE in these devices is caused by both electron trapping at the QD surface and proton drift within the film. The H 2 S/alumina chemistry produces ligand-free PbSe/PbS/Al 2 O 3 interfaces that lack the traps that cause the electronic part of the BSE, while full alumina infilling stops the proton motion responsible for the ionic part of the BSE. In conclusion, our matrix engineering approach should aid efforts to eliminate the BSE, boost carrier mobilities, and improve charge transport in other types of nanocrystal solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Achieving High Alignment of Conjugated Polymers by Controlled Dip-Coating

Realizing high polymer chain orientation and ordered thin-film microstructures is beneficial for efficient charge transport of conjugated polymers. However, achieving a high alignment degree remains a challenge due to the sensitive nature of polymers to the processing conditions. By simply varying concentrations during a dip-coating method, the component of polymer aggregates that adopt the planar backbones is enlarged and the ensuing assembly process is promoted. Herein, highly oriented polymer thin films of an isoindigo-based conjugated polymer (PII-2T) are prepared to enhance polymer orientation resulting in a drastic booming in carrier mobilities of organic field-effect-transistors (OFETs). The maximum mobility from aligned polymer films increases by up to 8.3 cm 2 V -1 s -1 , which is tenfold beyond the value evaluated from the unaligned direction or traditional spin-coated samples. The enhanced orientation can also reduce the adverse effects of the contact resistance and facilitate charge transport in transistors. This work demonstrates that the highly aligned conjugated polymer films can be approached by the dip-coating method while offers a latent cornerstone toward understanding the critical role of processing-related parameters in determining morphology of solution-coated thin films.

36 MATERIALS SCIENCE↗