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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Self-compensation in arsenic doping of CdTe

Efficient p-type doping in CdTe has remained a critical challenge for decades, limiting the performance of CdTe-based semiconductor devices. Arsenic is a promising p-type dopant; however, reproducible doping with high concentration is difficult and carrier lifetime is low. We systematically studied defect structures in As-doped CdTe using high-purity single crystal wafers to investigate the mechanisms that limit p-type doping. Two As-doped CdTe with varying acceptor density and two undoped CdTe were grown in Cd-rich and Te-rich environments. The defect structures were investigated by thermoelectric-effect spectroscopy (TEES), and first-principles calculations were used for identifying and assigning the experimentally observed defects. Measurements revealed activation of As is very low in both As-doped samples with very short lifetimes indicating strong compensation and the presence of significant carrier trapping defects. Defect studies suggest two acceptors and one donor level were introduced by As doping with activation energies at ~88 meV, ~293 meV and ~377 meV. In particular, the peak shown at ~162 K in the TEES spectra is very prominent in both As-doped samples, indicating a signature of AX-center donors. In conclusion, the AX-centers are believed to be responsible for most of the compensation because of their low formation energy and very prominent peak intensity in TEES spectra.

14 SOLAR ENERGY↗
DOE OSTI2023

Diffusion of Brønsted acidic dopants in conjugated polymers

Many semiconductor devices (e.g., light emitting diodes and photovoltaics) utilize heterojunctions of doped and undoped layers or depend on gradients of electronic doping to control charge transport. Understanding of the formation and stability of gradients in doping requires an understanding of diffusion of dopants and the complex changes in polymer properties that arise during doping. Conjugated polymers can be electrically doped by strong acids, but the details of the reaction mechanism and subsequent stability are not understood. Here, we show a clear kinetic isotope effect in the doping of thin films of poly(3-hexylthiophene) (P3HT) by bis(trifluoromethane)sulfonimide (HTFSI) from solution indicating that this doping process is limited by proton transfer to the polymer. Complementary X-ray photoelectron spectroscopy and dynamic secondary ion mass spectrometry (DSIMS) depth profiling of dopant concentrations show definitive evidence of dopant enrichment at the P3HT surface. These surface-limited concentration profiles suggest that diffusivity of dopants vary inversely with dopant concentration due to doping-induced changes to the structure of the conjugated polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Risk-averse optimal control of semilinear elliptic PDEs

In this paper, we consider the optimal control of semilinear elliptic PDEs with random inputs. These problems are often nonconvex, infinite-dimensional stochastic optimization problems for which we employ risk measures to quantify the implicit uncertainty in the objective function. In contrast to previous works in uncertainty quantification and stochastic optimization, we provide a rigorous mathematical analysis demonstrating higher solution regularity (in stochastic state space), continuity and differentiability of the control-to-state map, and existence, regularity and continuity properties of the control-to-adjoint map. Our proofs make use of existing techniques from PDE-constrained optimization as well as concepts from the theory of measurable multifunctions. We illustrate our theoretical results with two numerical examples motivated by the optimal doping of semiconductor devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A Kinetic Monte Carlo model for material aging: Simulations of second phase formation at Au/Bi{sub 2}Te{sub 3} junction in oxygen environments

Electronic properties of semiconductor devices are sensitive to defects such as second phase precipitates, grain sizes, and voids. These defects can evolve over time especially under oxidation environments and it is therefore important to understand the resulting aging behavior in order for the reliable applications of devices. In this paper, we propose a kinetic Monte Carlo framework capable of simultaneous simulation of the evolution of second phases, precipitates, grain sizes, and voids in complicated systems involving many species including oxygen. This kinetic Monte Carlo model calculates the energy barriers of various events based directly on the experimental data. As a first step of our model implementation, we incorporate the second phase formation module in the parallel kinetic Monte Carlo codes SPPARKS. Selected aging simulations are performed to examine the formation of second phase precipitates at the eletroplated Au/Bi{sub 2}Te{sub 3} interface under oxygen and oxygen-free environments, and the results are compared with the corresponding experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electrical degradation of double-Schottky barrier in ZnO varistors

Researches on electrical degradation of double-Schottky barrier in ZnO varistors are reviewed, aimed at the constitution of a full picture of universal degradation mechanism within the perspective of defect. Recent advances in study of ZnO materials by atomic-scale first-principles calculations are partly included and discussed, which brings to our attention distinct cognition on the native point defects and their profound impact on degradation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Defect characterization of proton irradiated GaAs pn-junction diodes with layers of InAs quantum dots

In order to expand the technology of III-V semiconductor devices with quantum structures to both terrestrial and space use, radiation induced defects as well as native defects generated in the quantum structures should be clarified. Electrically active defects in GaAs p{sup +}n diodes with embedded ten layers of InAs quantum dots (QDs) are investigated using Deep Level Transient Fourier Spectroscopy. Both majority carrier (electron) and minority carrier (hole) traps are characterized. In the devices of this study, GaP layers are embedded in between the QD layers to offset the compressive stress introduced during growth of InAs QDs. Devices are irradiated with high energy protons for three different fluences at room temperature in order to characterize radiation induced defects. Seven majority electron traps and one minority hole trap are found after proton irradiation. It is shown that four electron traps induced by proton irradiation increase in proportion to the fluence, whereas the EL2 trap, which appears before irradiation, is not affected by irradiation. These defects correspond to electron traps previously identified in GaAs. In addition, a 0.53 eV electron trap and a 0.14 eV hole trap are found in the QD layers before proton irradiation. It is shown that these native traps are also unaffected by irradiation. The nature of the 0.14 eV hole trap is thought to be Ga-vacancies in the GaP strain balancing layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electronic heat generation in semiconductors: Non-equilibrium excitation and evolution of zone-edge phonons via electron–phonon scattering in photo-excited germanium

We investigate experimentally and using first-principles theory the generation of phonons and the relaxation of carriers on picosecond timescales across the Brillouin zone of photo-excited Ge by inter-valley electron–phonon scattering. The phonons generated are typical of those generated in semiconductor devices, contributing to the accumulation of heat within the material. We simulate the time-evolution of phonon populations, based on first-principles band structure and electron–phonon and phonon–phonon matrix elements, and compare them to data from time-resolved x-ray diffuse scattering experiments, performed at the Linac Coherent Light Source x-ray free-electron laser facility, following photo-excitation by a 50 fs near-infrared optical pulse. We show that the intensity of the non-thermal x-ray diffuse scattering signal, which is observed to grow substantially near the L-point of the Brillouin zone over 3–5 ps, is due to phonons generated by scattering of carriers between the Δ and L valleys. These phonons have low group velocities, resulting in a heat bottleneck. With the inclusion of phonon decay through 3-phonon processes, the simulations also account for other non-thermal features observed in the x-ray diffuse scattering intensity, which are due to anharmonic phonon–phonon scattering of the phonons initially generated by electron–phonon scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Energy conversion and transport in molecular-scale junctions

Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing physical and chemical processes at the molecular scale. Due to nanometric confinement, charge and energy transport in MSJs are governed by quantum mechanically dictated energy profiles, which can be tuned chemically or physically with atomic precision, offering rich possibilities beyond conventional semiconductor devices. While charge transport in MSJs has been extensively studied over the past two decades, understanding energy conversion and transport in MSJs has only become experimentally attainable in recent years. As demonstrated recently, by tuning the quantum interplay between the electrodes, the molecular core, and the contact interfaces, energy processes can be manipulated to achieve desired functionalities, opening new avenues for molecular electronics, energy harvesting, and sensing applications. This Review provides a comprehensive overview and critical analysis of various forms of energy conversion and transport processes in MSJs and their associated applications. We elaborate on energy-related processes mediated by the interaction between the core molecular structure in MSJs and different external stimuli, such as light, heat, electric field, magnetic field, force, and other environmental cues. Key topics covered include photovoltaics, electroluminescence, thermoelectricity, heat conduction, catalysis, spin-mediated phenomena, and vibrational effects. Furthermore, the review concludes with a discussion of existing challenges and future opportunities, aiming to facilitate in-depth future investigation of promising experimental platforms, molecular design principles, control strategies, and new application scenarios.

Charge transport↗
DOE OSTI2025

THz cyclotron resonance of a 2D hole gas in a GaN/AlN heterostructure

The recent discovery of highly conducting two-dimensional hole gases (2DHGs) in GaN/AlN heterojunctions has opened the door to efficient complementary GaN electronics, a long-standing challenge in wide-bandgap semiconductor device physics. Electrical transport studies and simulations indicate that both heavy- and light-hole valence bands are occupied in these 2DHGs, but direct experimental characterization of the fundamental parameters of the mobile holes remains at an early stage. Here, we use time-domain terahertz spectroscopy and pulsed magnetic fields up to 31 T to directly measure cyclotron resonance of the mobile 2D holes in these GaN-based 2DHGs at low temperature (8 K), revealing key material properties including effective masses, densities, scattering times, and mobilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Nanoscale elastic strain mapping of polycrystalline materials

Measuring elastic strain with nanoscale resolution has historically been very difficult and required a marriage of simulations and experiments. Nano precession electron diffraction provides excellent strain and spatial resolution but has traditionally only been applied to single-crystalline semiconductors. The present study illustrates that the technique can also be applied to polycrystalline materials. The strain resolution was determined to be 0.15% and 0.10% for polycrystalline copper and boron carbide, respectively. Local strain maps were obtained near grain boundaries in boron carbide and dislocations in magnesium and shown to correlate with expected values, thus demonstrating the efficacy of this technique. This study demonstrates that nano precession electron diffraction can be extended from semiconductor devices to polycrystalline metals and ceramics to map nanoscale elastic strain fields with high strain resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Metastability and reliability of CdTe solar cells

Thin-film modules of all technologies often suffer from performance degradation over time. Some of the performance changes are reversible and some are not, which makes deployment, testing, and energy-yield prediction more challenging. Manufacturers devote significant empirical efforts to study these phenomena and to improve semiconductor device stability. Still, understanding the underlying reasons of these instabilities remains clouded due to the lack of ability to characterize materials at atomistic levels and the lack of interpretation from the most fundamental material science. The most commonly alleged causes of metastability in CdTe devices, such as ‘migration of Cu’, have been investigated rigorously over the past fifteen years. Still, the discussion often ended prematurely with stating observed correlations between stress conditions and changes in atomic profiles of impurities or CV doping concentration. Multiple hypotheses suggesting degradation of CdTe solar cell devices due to interaction and evolution of point defects and complexes were proposed, and none of them received strong theoretical or experimental confirmation. We believe it should be noted that atomic impurity profiles in CdTe provide very little intelligence on active doping concentrations. The same elements could form different energy states, which could be either donors or acceptors, depending on their position in crystalline lattice. Defects interact with other extrinsic and intrinsic defects; for example, changing the state of an impurity from an interstitial donor to a substitutional acceptor often is accompanied by generation of a compensating intrinsic interstitial donor defect. Moreover, all defects, intrinsic and extrinsic, interact with the electrical potential and free carriers so that charged defects may drift in the electric field and the local electrical potential affects the formation energy of the point defects. Such complexity of interactions in CdTe makes understanding of temporal changes in device performance even more challenging and a closed solution that can treat the entire system and its interactions is required.

14 SOLAR ENERGY↗
DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗
DOE OSTI2026

Band-gap reduction and band alignments of dilute bismide III–V alloys

Adding a few atomic percent of Bi to III–V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting Δ SO at the top of the valence band (Γ 8⁢𝑣 −Γ 7⁢𝑣 ) and a large reduction in the band gap, creating unique opportunities in semiconductor device applications. Quantifying these changes is key to the design and simulation of electronic and optoelectronic devices. Using hybrid functional calculations, we predict the band gap of III–Vs (III = Al, Ga, In and V = As, Sb) with low concentrations of Bi (3.125% and 6.25%), the effects of adding Bi on the valence- and conduction-band edges, and the band offset between these dilute alloys and their III–V parent compounds. As expected, adding Bi raises the valence-band maximum (VBM). However, contrary to previous assumptions, the conduction-band minimum (CBM) is also significantly lowered, and both effects contribute to the sizable band-gap reduction. Changes in band gap and Δ SO are notably larger in the arsenides than in the antimonides. In conclusion, we also predict cases of band-gap inversion (Γ 6⁢𝑐 below Γ 8⁢𝑣 ), and Δ SO larger than the band gap, which are key parameters for designing topological materials and for minimizing losses due to Auger recombination in infrared lasers.

Saboor, Abdul [Univ. of Delaware, Newark, DE (Unit↗
DOE OSTI2018

Real-Time Simulation of Modular Multilevel Converters

Modular multilevel converters (MMCs) are one of the most popular configurations of voltage-source converters (VSCs) used in applications like high-voltage direct current (HVdc) transmission systems and flexible alternate current transmission systems (FACTS). They have a large number of modules with thousands of capacitors and semiconductor devices, which make it hard to simulate in real-time. In this paper, a low-cost high-performance computing (HPC) configuration to simulate MMCs in real-time is proposed. The configuration uses a HPC digital signal processor (DSP) with 8 cores. An advanced MMC simulation algorithm is implemented using HPC techniques to optimize the real-time performance in the DSP. A comparison is performed with existing solutions to show the superiority of the proposed configuration and algorithms.

Debnath, Suman↗
DOE OSTI2019

Flexible Intelligent Real-time dc-ac grid Emulator (FIRE): Power Electronic Hardware-in-the-Loop (PE-HIL) Amplifier

Grid modernization efforts are leading to increased penetration of power electronics in the existing alternating current (ac) bulk power systems (BPS). Some examples of power electronics based applications that are being developed in BPS include high-voltage direct current (HVdc) systems, renewable generation systems, energy storage systems, and others. One of the requirements to succeed in the goals of grid modernization (like increased efficiency and reliability) is to setup a platform that can evaluate basic building blocks of such systems. For example, the basic building block of a modular multilevel converter (MMC)-based HVdc system is a submodule (SM). The evaluation platform will provide means to innovate new SM circuit architectures, new semiconductor devices in the SM, new gate-drivers, new controllers, and others. The flexible intelligent real-time dc-ac grid emulator (FIRE) platform incorporates the evaluation capability to evaluate the basic building blocks. The FIRE platform incorporates this evaluation capability through the power electronic hardware-in-the-loop (PE-HIL) concept. The PE-HIL for MMC-HVdc system can evaluate SMs in the MMC. In this paper, the design of amplifier required to perform PE-HIL simulation is presented. Experimental results of the amplifier and the simulation results of the PE-HIL concept utilizing the amplifier are presented.

Debnath, Suman↗
DOE OSTI2023

Isolated Single-stage Three-phase AC/DC Converter using Bidirectional Switches

The advent of the SiC Bidirectional FET (BiDFET), a monolithic 1.2 kV bidirectional switch, has rendered the single-stage three-phase AC/DC converter topology a promising approach for implementing AC/DC converters. This topology, which integrates a full-bridge converter with a single-phase to three-phase matrix converter via a high-frequency transformer, is particularly suitable for applications requiring galvanic isolation, buck-boost functionality, and bidirectional power flow. The single-stage design eliminates the need for bulky and unreliable electrolytic capacitors, and utilizes a single magnetic component for power transfer. In the matrix converter, bidirectional switches, which were traditionally implemented using combinations of multiple semiconductor devices such as MOSFETs, IGBTs, and diodes, can now be realized using the single-chip solution, BiDFET. This advancement leads to a lower switch count, compact converter implementation, with lower inductance commutation cells, thereby enhancing the overall efficiency and compactness of the system. The paper presents a unified model of the converter, considering all control parameters, including the duty cycles and phase shift of transformer voltages. Detailed expressions for power transfer, transformer currents, and currents at AC and DC ports are provided. Additionally, the paper outlines the conditions necessary for soft-switching of all switches and the commutation schemes required for the practical implementation of the matrix converter modulation scheme. A hardware prototype of a 10 kW, 480 VRMS, LL/ 800 V AC/DC system has been developed, and experimental results are presented to demonstrate its performance.

BiDFET↗
DOE OSTI2021

Photovoltaic (PV) System Levelized Cost of Energy (LCOE) Evaluation with Grid Support Function Valuation and Service Lifetime Estimation

Photovoltaic (PV) systems play a critical role in renewable energy resource grid integration, and levelized cost of energy (LCOE) is commonly used to evaluate PV system feasibility in modern power grids. In this work, a revised PV system LCOE calculation model is derived to quantify the potential of LCOE reduction. Particularly, the grid support functions are valuated to offset the investment and operation costs of PV systems, which thereby reduces the LCOE. Meanwhile, PV system service lifetime is also estimated with the derived PV inverter reliability model, considering the critical components (i.e., semiconductor devices and capacitors). The case studies with field datasets are conducted to validate the effectiveness of the developed LCOE calculation model.

Zhao, Shijia↗
DOE OSTI2018

Loss Analysis and Mapping of a SiC MOSFET Based Segmented Two-Level Three-Phase Inverter for EV Traction Systems

Emerging wide-bandgap based power semiconductor devices are gaining popularity in power electronic systems for automotive applications with the aim of increased power density, reduced weight and increased efficiency. In this work, loss analysis and mapping of a segmented two-level inverter based on SiC MOSFETs are presented in order to identify the challenges in design of power electronics and electric machines for EV applications. The paper starts with description of the EV traction system that is chosen as the study case, followed by segmented inverter topology, power device selection and sizing. The theoretical switching, conduction and dead-time conduction loss analysis for the SiC MOSFETs in the segmented two-level inverter topology are presented under any given operating condition. The analysis is followed by loss mapping of the motor, inverter and overall EV traction system. The loss maps of the inverter and the motor show that each component has different thermal loading trends under given torque-speed characteristics. Therefore, various operating conditions have to be considered for the design of traction system components to ensure reliability and high performance, which are critical requirements for EV systems.

Gurpinar, Emre↗