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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides

Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Lattice constant and bulk moduli vary inversely by replacing the anion X from S to Te in Cu{sub 2}CdSnX{sub 4}. The WC-GGA shows that the materials are metallic in nature. The EV-GGA predicts better band gaps compared to WC-GGA. The calculated bandgap values are 1.8, 1.06 and 0.8042 for Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4} respectively. Cd-d, Sn-s and X-p states contribute significantly in the density of states of the compounds. Absorption peaks and optical conductivity is high in the visible and ultraviolet energy regions. All the semiconductors have figure of merit above 0.70. The optical and thermoelectric properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Optoelectronic Properties of Strontium and Barium Copper Sulfides Prepared by Combinatorial Sputtering

Optically transparent materials with p-type electrical conductivity can facilitate the development of transparent electronics and improve the efficiency of photovoltaic solar cells. Sulfide materials represent an interesting alternative to oxides for these applications due to better hole transport properties. We prepare transparent and conductive Ba-Cu-S thin films by combinatorial cosputtering and characterized for their composition, structure, and optoelectronic properties. The conductivity and transparency of these films are found to be strongly dependent on their chemical composition and the substrate temperature during growth. The conductivity of BaCu 2 S 2 and BaCu 4 S 3 can reach 53 S/cm (at 250 °C) and 74 S/cm (at 200 degrees C), respectively, which is higher than their solution processed/bulk counterparts. The 90% reflectance corrected transmittance is achieved in the wavelength range 600-1000 nm for BaCu 2 S 2 and 650-1000 nm for BaCu 4 S 3 (at 250 °C). These electrical and optical properties are comparable with other recently presented transparent p-type conductors, while the 200-350 degrees C processing temperature is low enough to be used in semiconductor devices with limited thermal budgets. Some attempts have been made to synthesize the related Sr-Cu-S materials, following the theoretical suggestion of their potential as transparent p-type conductors, but these attempts resulted only in phase-separated SrS and CuxS phases. Alloying BaCu 2 S 2 with Sr on the Ba site on the other hand increases the conductivity to >100 S/cm while only slightly compromising the transparency of the material. To explain the difference between the Ba and the Sr containing copper sulfides, the lower bounds on the SrCu 2 S 2 and SrCu 4 S 3 formation enthalpies are estimated. While the doping of the Ba-Cu-S materials presented here is too large for application in transparent electronics, it is promising for potential use as p-type contact layers in thin film solar cells.

14 SOLAR ENERGY↗
DOE OSTI2019

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics

Hybrid halide perovskites frequently undergo structural expansion which significantly affects their electronic properties and in particular charge carrier dynamics. Various stimuli such as residual strain, light illumination, compositional engineering may deform the soft lattices of these materials. It is essential to atomistically model how geometric changes modify electronic characteristics important for applications such as light harvesting or lighting. Using ab initio simulations, here we investigate the structural dynamics and optoelectronic properties of FAPbI 3 under tensile strain. The applied strain leads to elongation of the Pb-I bonds and a reduction of PbI 6 octahedra tilting, which manifests as a blue-shifts in band gaps. Nonadiabatic molecular dynamics simulations further reveal that charge carrier recombination rates moderately slow down in these expanded lattices. Complex influences of lattice dynamics on elastic and inelastic electron-phonon scattering results in longer carrier lifetime which is advantageous for efficient solar cells. By providing detailed information on the structure-property relationships, this work emphasizes the role of controlled lattice expansion on enhancing the electronic functionalities of hybrid perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Giant Mechano-Optoelectronic Effect in an Atomically Thin Semiconductor

Transition metal dichalcogenides (TMDs) are particularly sensitive to mechanical strain as they are capable of experiencing high atomic displacements without nucleating defects to release excess energy. Promising for photonic applications, it has been shown that as TMDs are scaled to a thickness of one monolayer, the photoluminescence response is dramatically enhanced due to the emergence of a direct electronic band gap, compared with multi-layer or bulk TMDs which typically exhibit indirect band gaps. Recently, mechanical strain has also been predicted to enable direct excitonic recombination in these materials, where large changes in the photoluminescence response will occur during an indirect-to-direct band gap transition brought on by elastic tensile strain. Here, we demonstrate a two orders of magnitude enhancement in the photoluminescence emission intensity in uniaxially strained single crystalline WSe 2 bilayers. Through a theoretical model which includes experimentally relevant system conditions, we determine this amplification to arise from a significant increase in direct excitonic recombination. Adding confidence to the high levels of elastic strain achieved in this report, we observe strain-independent mode-dependent Grüneisen parameters over the entire range of tensile strain (1– 3.59 %) which were obtained as 1.149±0.027, 0.307±0.061, and 0.357±0.103 for the E 2g , A 1g , and A 2 1g optical phonon modes, respectively. Lastly, these results can inform the predictive strain-engineered design of other atomically thin indirect semiconductors, where a decrease in out-of-plane bonding strength will lead to an increase in the strength of strain-coupled optoelectronic effects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Few-Layer to Multilayer Germanium(II) Sulfide: Synthesis, Structure, Stability, and Optoelectronics

Among 2D/layered semiconductors, group IV monochalcogenides such as SnS(e) and GeS(e) have attracted attention as phosphorene/black phosphorus analogues with anisotropic structures and predicted unusual properties. In contrast to SnS, for which bottom-up synthesis has been reported, few-layer GeS has been realized primarily via exfoliation from bulk crystals. Here, we report the synthesis of large (up to >20 μm), faceted single crystalline GeS flakes with anisotropic properties using a vapor transport process. In situ electron microscopy is used to identify the thermal stability and sublimation pathways, and demonstrates that the GeS flakes are self-encapsulated in a thin, sulfur-rich amorphous GeS x shell during growth. Here, the shell provides exceptional chemical stability to the layered GeS core. In contrast to exfoliated GeS, which rapidly degrades during exposure to air, the synthesized GeS–GeS x core–shell structures show no signs of chemical attack and remain unchanged in air for extended time periods. Measurements of the optoelectronic properties by photoluminescence spectroscopy show a tunable bandgap due to out-of-plane quantum confinement in flakes with thickness below 100 nm. Cathodoluminescence (CL) spectroscopy with nanoscale excitation provides evidence for interfacial charge transfer due to a type II heterojunction between the crystalline core and amorphous shell. Measurements by locally excited CL yield a minority carrier (electron) diffusion length in the p-type GeS core l diff = 0.27 μm, on par with diffusion lengths in the highest-quality layered chalcogenide semiconductors.

42 ENGINEERING↗
DOE OSTI2023

Introduction to Halide Perovskite Optoelectronics

An introduction to the Nanoscale themed collection on halide perovskite nanomaterials for optoelectronic applications, featuring a variety of articles that highlight the latest developments to address ongoing challenges in the field.

halide perovskite nanomaterials↗
DOE OSTI2016

Theoretical investigation of carrier transfer by an optical contacting scheme for optoelectronic application

As a promising charge carrier transfer scheme, optical coupling could potentially improve the performance of an optoelectronic device for energy harvesting based on well developed nanotechnology. By extracting carriers optically, the functional features of the nano-structured material could be better used by minimizing the concerns about its electrical properties. In this paper, we present a rigorous electromagnetic model to analyze the optical carrier transfer problem. The flow of the energy is analyzed carefully by the photon transfer spectrum, and the photon emitters (electron-hole pairs) are assumed in a thermal equilibrium described by Bose-Einstein distribution. The result shows that an energy selective carrier transfer can be optically achieved at the device level by integrating the emitter and receiver into a nano-optical resonator, where both the photon emission and absorption are significantly amplified by a near-field coupling around the resonant frequency. General design and optimization schemes in practice are addressed by examining the influence of the photonic design and an energy dependent emissivity of the emitter, which can be used to develop the optical contacting concept further.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Crystal orientation dependent intersubband transition in semipolar AlGaN/GaN single quantum well for optoelectronic applications

The optical properties of intersubband transition in a semipolar AlGaN/GaN single quantum well (SQW) are theoretically studied, and the results are compared with polar c-plane and nonpolar m-plane structures. The intersubband transition frequency, dipole matrix elements, and absorption spectra are calculated for SQW on different semipolar planes. It is found that SQW on a certain group of semipolar planes (55° < θ < 90° tilted from c-plane) exhibits low transition frequency and long wavelength response with high absorption quantum efficiency, which is attributed to the weak polarization-related effects. Furthermore, these semipolar SQWs show tunable transition frequency and absorption wavelength with different quantum well thicknesses, and stable device performance can be achieved with changing barrier thickness and Al compositions. All the results indicate that the semipolar AlGaN/GaN quantum wells are promising candidate for the design and fabrication of high performance low frequency and long wavelength optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural and optical properties of silicon rich oxide films in graded-stoichiometric multilayers for optoelectronic devices

Silicon nanocrystals (Si-ncs) are excellent candidates for the development of optoelectronic devices. Nevertheless, different strategies are still necessary to enhance their photo and electroluminescent properties by controlling their structural and compositional properties. In this work, the effect of the stoichiometry and structure on the optical properties of silicon rich oxide (SRO) films in a multilayered (ML) structure is studied. SRO MLs with silicon excess gradually increased towards the top and bottom and towards the center of the ML produced through the variation of the stoichiometry in each SRO layer were fabricated and confirmed by X-ray photoelectron spectroscopy. Si-ncs with three main sizes were observed by a transmission electron microscope, in agreement with the stoichiometric profile of each SRO layer. The presence of the three sized Si-ncs and some oxygen related defects enhances intense violet/blue and red photoluminescence (PL) bands. The SRO MLs were super-enriched with additional excess silicon by Si{sup +} implantation, which enhanced the PL intensity. Oxygen-related defects and small Si-ncs (<2 nm) are mostly generated during ion implantation enhancing the violet/blue band to become comparable to the red band. The structural, compositional, and luminescent characteristics of the multilayers are the result of the contribution of the individual characteristics of each layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Molecular beam epitaxy growth and optoelectronic properties of droplet-free lattice-matched GaInAsSbBi on GaSb with wavelength extension exceeding 5 μ m

GaInAsSbBi alloys are grown lattice-matched on GaSb by molecular beam epitaxy demonstrating smooth surface morphologies, >5 μm wavelength photoluminescence emission, and minority carrier lifetimes >1 μs. At a growth temperature of 400 °C, the Ga flux is systematically increased and the Bi flux systematically decreased to identify GaInAsSbBi growth conditions that yield smooth droplet-free surface morphologies. The minority carrier lifetime is evaluated using time-resolved photoluminescence, where it is observed that GaInAsSbBi samples exhibit minority carrier lifetimes comparable to their Bi-free GaInAsSb counterparts, on the order of 1.5–2 μs. The bandgap and Urbach energy are evaluated from steady-state photoluminescence to gain insight into the impact of the incorporated Bi. Coupled with Rutherford backscattering spectrometry measurements of the Bi mole fraction, bandgap reduction rates of 97 meV/% Bi in InAsSbBi and 150 meV/% Bi in GaInAsSbBi are observed, significantly higher than previous evaluations in InAsSbBi (35–55 meV/% Bi). Detailed comparisons of the Bi mole fraction, bandgap energy, and Urbach energy indicate that the bandgap reduction potential in this alloy system is inhibited by the formation of Bi clusters; however, the inclusion of Ga in the quinary alloy is effective in suppressing Bi's tendency to incorporate in clusters for Ga mole fractions >9%, maximizing the bandgap reduction per unit Bi and overall optoelectronic quality.

Atomic force microscopy↗
DOE OSTI2018

Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications

Lead-free halide double perovskites with the formula of quaternary A 2 + B + B ' 3 + X 6 - have recently attracted intense interest as alternatives to lead-halide-perovskite-based optoelectronic materials for their nontoxicity and enhanced chemical and thermodynamic stability. However, the understanding of intrinsic defect properties and their effects on carrier transport and Fermi level tuning is still limited. In this paper, we show that, by exploring the phase diagram of a halide double perovskite, one can control the effects of intrinsic defects on carrier trapping and Fermi-level pinning. Furthermore, we reveal the ideal growth conditions to grow p type Cs 2 Ag In Cl 6 and Cs 2 Ag Bi Cl 6 as well as semi-insulating Cs 2 Ag Bi Br 6 with low trap density for targeted photovoltaic or visible light/radiation detection application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Comparative Studies of Optoelectronic Properties, Structures, and Surface Morphologies for Phosphorus-Doped Poly-Si/SiOx Passivating Contacts

We investigated and compared optoelectronic properties, crystallographic structures, and nanoscale surface morphologies of ex-situ phosphorus-doped polycrystalline silicon (poly-Si)/SiO x passivating contacts, formed by different deposition methods (sputtering, plasma-enhanced chemical vapour deposition (PECVD), and low-pressure chemical vapour deposition (LPCVD)). Across all these deposition technologies, a similar trend is observed: higher diffusion temperatures yield films that are more crystalline but have rougher surface morphologies due to bigger surface crystal grains. Also, the recrystallization process of the as-deposited Si films starts from the SiO x interface, rather than from the film surface and bulk. However, there are some distinct differences among these technologies. Firstly, the LPCVD method yields the roughest surface and smallest degree of crystallinity on finished poly-Si films. In contrast, the PECVD method has the smoothest surface for both as-deposited Si and annealed poly-Si films. Secondly, as-deposited sputtered and PECVD Si films contain only an amorphous phase whereas as-deposited LPCVD films has already had some crystalline phase. Thirdly, the LPCVD phosphorus in-diffusion into the substrate depends strongly on the initial film thickness, whereas for the other two methods it is weakly dependent on thickness.

crystallographic structures↗
DOE OSTI2019

High-Power Nano- and Picosecond Optoelectronic Switches Based on High-Voltage Silicon Structures with p–n Junctions. III. Self-Heating Effects

The self-heating effects of optoelectronic switches based on vertical high-voltage structures with p–n junctions (Vertical Photoactivated Semiconductor Switches, VPSS) operating in the high-frequency mode are theoretically studied for the first time. It is shown that the strong temperature dependence of the control-radiation absorbance κ(T) is a major factor controlling the maximum switching frequency f{sub max} and the corresponding maximum crystal temperature T{sub max}, as well as the temperature T and current density j distributions over the device area. Two-dimensional analysis of the simplest electrothermal model of a VPSS embedded into a double coaxial forming line shows that an increase in the switching frequency f leads to current displacement to the device periphery where the temperature is minimum. However, the T and j distributions over the device area remain stable at f < f{sub max} and T < T{sub max}. Certainly, f{sub max} and T{sub max} depend on the control-radiation pulse energy, pulse switching power, and heat-removal conditions. For the VPSS based on indirect-gap semiconductors (Si, SiC), they vary within 20–120 kHz and 120–160°C which is quite sufficient for practical applications. However, VPSSs based on direct-gap semiconductors (GaAs, InP) are in fact inapplicable to operation in high-frequency modes due to the fact that the dependence κ(T) is too sharp.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Self-Generation of Chaotic Microwave Signal in Spin Wave Optoelectronic Generator

Abstract—The self-generation of a chaotic microwave signal in a spin-wave optoelectronic generator has been experimentally investigated for the first time. The generator was a ring circuit, in the microwave path of which there was a spin-wave delay line on the film of an yttrium iron garnet (YIG) and a microwave amplifier. The optical path contained a fiber optic delay line. The nonlinear element of the generator was a film of YIG, which worked under the conditions of four-wave parametric interaction of spin waves. It has been shown that it is possible to generate monochromatic, periodic, quasi-periodic, and chaotic microwave signals by controlling the gain coefficient of the ring. The parameters characterizing the chaotic signal that are generated by the ring have been determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Optoelectronic properties of bent two-dimensional materials from first-principles methods combined with machine learning

A material’s interaction with light is highly relevant in the design of nanoelectronic devices such as photodiodes, solar cells, photocatalytic cells, phototransistors, and photodetectors. The interaction of a material with light can be altered by mechanical deformation. Fine tuning of the optical properties can be achieved by mechanical bending that alters the electronic structure. Optical properties strongly depend on band gaps, therefore any alteration in the band structure results in a changed optical response of the material. The impact of bending was explored in this project. The goal of this project was to assess the impact of mechanical bending of two-dimensional transition metal dichalcogenides on their optoelectronic properties, using first-principles methods. These first-principles approximations are largely built upon many-body theory for the optical properties of magnetic and topological nanoribbons. GW-BSE is standard for optical absorption, but it is less practical for collective excitations as it was shown in model systems. Time-dependent density functional theory, however, has better promises for collective excitations in low-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hybrid Metal Halides: Advancing Optoelectronic Materials (Final Technical Report)

Hybrid metal halides, particularly main group halide perovskites, are a unique class of materials that offer exceptional optoelectronic properties along with a remarkable materials design space. Initial research on this class of materials was driven by the ability of the prototype hybrid 3D perovskite-structured compound methylammonium lead iodide to function as the active layer in thin film solar cells. It is now known that this class of materials comprise a large family with tunable band gaps, relatively high charge carrier mobilities in both single crystal and polycrystalline forms, and relatively low concentrations of (deleterious) electrically active states within the band gap. Beyond applications in solar cells, the potential of these materials has been extended to emitters in light emitting diodes, and active components of radiation detectors. Complementing new functionality, the design space for hybrid metal halides continues to increase with discovery of new structural motifs. In this project, the combination of organic and inorganic functionalities has been employed to open pathways to the design and synthesis new, functional hybrid metal halides. Beyond the simple perovskites, Ruddlesden-Popper and Dion-Jacobsen compounds, and other variants, such as the newly advanced “hollow” perovskites have been studied. The materials have provided routes to understanding the unique electronic properties of hybrid metal halides because of their natural quantum well structures as well as other means of controlling band gaps and band dispersions. Understanding these materials, including the design rules for their formation, their structures and compositions in bulk and in thin films form, and the role of local (non-crystallographic) structure has an important aspect of this endeavor. The goal of advancing new materials and new fundamental understanding within this deceptively simple, yet fascinating class of compounds, so richly endowed with interesting and useful functionality, has been fulfilled.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Distinct Optoelectronic Signatures for Charge Transfer and Energy Transfer in Quantum Dot-MoS 2 Hybrid Photodetectors Revealed by Photocurrent Imaging Microscopy

Atomically thin transition metal dichalcogenides (TMDCs) have intriguing nanoscale properties like high charge mobility, photosensitivity, layer-thickness-dependent bandgap, and mechanical flexibility, which are all appealing for the development of next generation optoelectronic, catalytic, and sensory devices. Their atomically thin thickness, however, renders TMDCs poor absorptivity. For this study, bilayer MoS 2 is combined with core-only CdSe QDs and core/shell CdSe/ZnS QDs to obtain hybrids with increased light harvesting and exhibiting interfacial charge transfer (CT) and nonradiative energy transfer (NET), respectively. Field-effect transistors based on these hybrids and their responses to varying laser power and applied gate voltage are investigated with scanning photocurrent microscopy (SPCM) in view of their potential utilization in light harvesting and photodetector applications. CdSe–MoS 2 hybrids are found to exhibit encouraging properties for photodetectors, like high responsivity and fast on/off response under low light exposure while CdSe/ZnS–MoS 2 hybrids show enhanced charge carrier generation with increased light exposure, thus suitable for photovoltaics. While distinguishing optically between CT and NET in QD–TMDCs is nontrivial, it is found that they can be differentiated by SPCM as these two processes exhibit distinctive light-intensity dependencies: CT causes a photogating effect, decreasing the photocurrent response with increasing light power while NET increases the photocurrent response with increasing light power, opposite to CT case.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Highly Anisotropic Quasi‐Direct Organic Metal Halide Hybrids: A Platform for Polarization‐Sensitive Optoelectronics

Low-dimensional organic–inorganic metal halide hybrids (OMHHs) exhibit remarkable optical properties and enhanced environmental stability. We investigate a 1D OMHH with formula C 4 N 2 H 14 PbBr 4 , consisting of Pb–Br chains separated by organic cations, which shows a large Stokes shift (0.83 eV) and broadband emission. Through first-principles calculations and polarized Raman spectroscopy, we characterize the material's vibrational properties and identify the specific phonon modes that drive exciton self-trapping. Our novel GW/Bethe-Salpeter equation force formalism reveals that low-frequency phonons (∼ 100 cm −1 , primarily involving Pb–Br motions) couple strongly with excitons, with a remarkably high Huang-Rhys factor of 137 ± 4, and gives a pathway for ultrafast structural analysis during the absorption process. This phonon-exciton coupling mechanism explains the material's broadband emission and provides a pathway for controlling optical properties through vibrations and for tuning vibrations through optical excitations. The material also exhibits highly anisotropic optical properties and electronic transport, with bands that are dispersive along the Pb–Br chains but nearly flat in perpendicular directions, resulting in direction-dependent electrical conductivity that is calculated to be an order of magnitude higher along the chain direction and consistent with measurements. These combined properties make this system an excellent platform for polarization-sensitive optoelectronic devices.

36 MATERIALS SCIENCE↗