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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdS by Materials Project

CdS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.75 Å. S2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdS by Materials Project

CdS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cd–S bond lengths. S2- is bonded to four equivalent Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdS by Materials Project

CdS is Halite, Rock Salt structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.75 Å) and four longer (2.76 Å) Cd–S bond lengths. S2- is bonded to six equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Obtaining Large Columnar CdTe Grains and Long Lifetime on Nanocrystalline CdSe, MgZnO, or CdS Layers

CdTe solar cells have reached efficiencies comparable to multicrystalline silicon and produce electricity at costs competitive with traditional energy sources. Recent efficiency gains have come partly from shifting from the traditional CdS window layer to new materials such as CdSe and MgZnO, yet substantial headroom still exists to improve performance. Thin film technologies including Cu(In,Ga)Se2, perovskites, Cu2ZnSn(S,Se)4, and CdTe inherently have many grain boundaries that can form recombination centers and impede carrier transport; however, grain boundary engineering has been difficult and not practical. In this work, it is demonstrated that wide columnar grains reaching through the entire CdTe layer can be achieved by aggressive postdeposition CdTe recrystallization. This reduces the grain structure constraints imposed by nucleation on nanocrystalline window layers and enables diverse window layers to be selected for other properties critical for electro-optical applications. Computational simulations indicate that increasing grain size from 1 to 7 um can be equivalent to decreasing grain-boundary recombination velocity by three orders of magnitude. Here, large high-quality grains enable CdTe lifetimes exceeding 50 ns.

14 SOLAR ENERGY↗
DOE OSTI2023

Light‐driven Transformation of Carbon Monoxide into Hydrocarbons using CdS@ZnS : VFe Protein Biohybrids

Enzymatic Fisher-Tropsch (FT) process catalyzed by vanadium (V)-nitrogenase can convert carbon monoxide (CO) to longer-chain hydrocarbons (>C2) under ambient conditions, although this process requires high-cost reducing agent(s) and/or the ATP-dependent reductase as electron and energy sources. Using visible light-activated CdS@ZnS (CZS) core-shell quantum dots (QDs) as alternative reducing equivalent for the catalytic component (VFe protein) of V-nitrogenase, we first report a CZS : VFe biohybrid system that enables effective photo-enzymatic C−C coupling reactions, hydrogenating CO into hydrocarbon fuels (up to C4) that can be hardly achieved with conventional inorganic photocatalysts. Surface ligand engineering optimizes molecular and opto-electronic coupling between QDs and the VFe protein, realizing high efficiency (internal quantum yield >56 %), ATP-independent, photon-to-fuel production, achieving an electron turnover number of >900, that is 72 % compared to the natural ATP-coupled transformation of CO into hydrocarbons by V-nitrogenase. The selectivity of products can be controlled by irradiation conditions, with higher photon flux favoring (longer-chain) hydrocarbon generation. The CZS : VFe biohybrids not only can find applications in industrial CO removal for high-value-added chemical production by using the cheap, renewable solar energy, but also will inspire related research interests in understanding the molecular and electronic processes in photo-biocatalytic systems.

Chemistry↗
DOE OSTI2021

Photodepositing CdS on the Active Cyano Groups Decorated g‐C 3 N 4 in Z‐Scheme Manner Promotes Visible‐Light‐Driven Hydrogen Evolution

Abstract g‐C 3 N 4 /CdS heterojunctions are potential photocatalysts for hydrogen production but their traditional type‐II configuration generally leads to weak oxidative and reductive activity. How to construct the novel Z‐scheme g‐C 3 N 4 /CdS counterparts to address this issue remains a great challenge in this field. In this work, a new direct Z‐scheme heterojunction of defective g‐C 3 N 4 /CdS is designed by introducing cyano groups (NC‐) as the active bridge sites. Experimental observations in combination with density functional theory (DFT) calculations reveal that the unique electron‐withdrawing feature of cyano groups in the defective g‐C 3 N 4 /CdS heterostructure can endow this photocatalyst with numerous advantageous properties including high light absorption ability, strong redox performance, satisfactory charge separation efficiency, and long lifetime of charge carriers. Consequently, the resultant photocatalytic system exhibits more active performance than CdS and g‐C 3 N 4 under visible light and reaches an excellent hydrogen evolution rate of 1809.07 µmol h −1 g −1 , which is 6.09 times higher than pristine g‐C 3 N 4 . Moreover, the defective g‐C 3 N 4 /CdS photocatalyst maintains good stability after 40 h continuous test. This work provides new insights into design and construction of Z‐scheme heterojunctions for regulating the visible‐light‐induced photocatalytic activity for H 2 evolution.

Wang, Zhipeng↗
DOE OSTI2025

Rate Limiting Regimes in Photochemical H2 Generation by Complexes of Colloidal CdS Nanorods and Hydrogenase

Driving redox enzyme catalysis with photoexcited semiconductor nanocrystals is a compelling approach for chemical conversion. We examined how the interplay of the many chemical steps involved determines the rates of photochemical H2 production with complexes of colloidal CdS nanorods and an [FeFe]-hydrogenase. We elucidated the roles of three critical and previously elusive processes-scavenging of photoexcited holes from nanorods, back-electron transfer, and H2 oxidation. Kinetic Monte Carlo simulations and fitting to experimental data revealed that hole transfer becomes the rate-limiting step at high illumination intensities. Comparisons of simulations to experimental H2 production showed that both back-electron transfer and H2 oxidation play an efficiency-limiting role at high catalyst loadings. This work provides guiding principles for tuning experimental parameters to minimize energy-wasting pathways and optimize photochemical product formation. More broadly, we demonstrate how critical but elusive chemical steps in photochemical reactions can be probed with a combination of experiments and simulations.

08 HYDROGEN↗
DOE OSTI2019

Oxidation of a Molecule by the Biexcitonic State of a CdS Quantum Dot

Our work describes spectroscopic evidence for the photoinduced transfer of a hole from the biexcitonic state of a CdS quantum dot (QD) to a phenothiazine (PTZ) molecular acceptor, covalently linked to the QD through phenyldithiocarbamate (PTC), with power-dependent yields of 8–21%. Visible and near-infrared transient absorption spectroscopy (TA) data indicate that the mechanisms of hole extraction include direct hole transfer from the QD’s valence band to PTZ in 2.4 ± 0.2 ps, or trapping of holes at the QD surface in ~1 ps, followed by sequential hole transfer to PTZ. Both of these mechanisms potentially out-compete Auger recombination of biexcitonic states, which occurs within these QDs in 20 ± 1 ps. These results suggest that the PTC linkage will be useful for extracting multiple holes from a QD photosensitizer or solo photocatalyst to drive multistep oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermally-induced reversible structural isomerization in colloidal semiconductor CdS magic-size clusters

Structural isomerism of colloidal semiconductor nanocrystals has been largely unexplored. Here, we report one pair of structural isomers identified for colloidal nanocrystals which exhibit thermally-induced reversible transformations behaving like molecular isomerization. The two isomers are CdS magic-size clusters with sharp absorption peaks at 311 and 322 nm. They have identical cluster masses, but slightly different structures. Furthermore, their interconversions follow first-order unimolecular reaction kinetics. We anticipate that such isomeric kinetics are applicable to a variety of small-size functional nanomaterials, and that the methodology developed for our kinetic study will be helpful to investigate and exploit solid-solid transformations in other semiconductor nanocrystals. Furthermore, the findings on structural isomerism should stimulate attention toward advanced design and synthesis of functional nanomaterials enabled by structural transformations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Can lasers really refrigerate CdS nanobelts?

Five years ago, Xiong and co-workers reported the net laser cooling of a CdS nanobelt, which seemed to be the remarkable conclusion to a 16-year search for ways to successfully cool a semiconductor using light. Furthermore, as we describe below, there are questions and concerns about this study that cast doubts on its validity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Dye-sensitization of CdS nano-cage - A density functional theory approach

Quantum dots a few nanometer in size exhibit unique properties in comparison to bulk due to quantum confinement. Their properties can be tuned according to their sizes. Dye sensitized quantum dot (DSQD) solar cells are based on the same principle with surface dangling bonds as a challenge. Researches have shown the existence and stability of nano-cages which are assembled such as to minimize the surface dangling bonds and hence maximize stability. Here, we report a first principles DFT study of optical and electronic properties of CdS-cage (Cd{sub 34}S{sub 34}) sensitized with nkx-2388 dye in three different geometric configurations of dye attachment. A significant distortion is found to occur in the geometric structure of the cage when it interacts strongly with the dye. The relative positioning of dye and cage energy levels is found to be different in different configurations. The absorption spectrum has been analyzed with the help of natural transition orbitals (NTO).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Kinetics of photo-activated charge carriers in Sn:CdS

Kinetics of the photo-activated charge carriers has been investigated in Tin substituted Cadmium Sulphide, Cd{sub 1-x}Sn{sub x}S (x=0, 0.05, 0.10 and 0.15), thin films prepared by spray pyrolysis. X-Ray Diffraction shows an increase in strain that resulted in the decreased crystallite size upon Sn substitution. At the first sight, the photo current characteristics show a quenching effect on Sn substitution. However, survival of persistent photocurrents is seen even up to 15% of Sn substitution. Transient photo current decay could be explained with a 2τ relaxation model. CdS normally has an n-type character and the Sn doping expected to inject hole carriers. The two fold increase in τ{sub 1}, increase in activation energy and the decrease in photocurrents upon Sn substitution point towards a band gap cleaning scenario that include compensation and associated carrier injection dynamics. In addition Atomic Force Microscopy shows a drastic change in microstructure that modulates the carrier dynamics as a whole.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effects of oxygen partial pressure, deposition temperature, and annealing on the optical response of CdS:O thin films as studied by spectroscopic ellipsometry

Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function (ε = ε{sub 1} + iε{sub 2}) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ε and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Terahertz emission spectroscopy of ultrafast exciton shift current in the noncentrosymmetric semiconductor CdS

The charge-neutral exciton has been predicted to carry genuine photocurrent due to the geometric Berry phase of the electronic bands, if the inversion symmetry in a crystal is broken. Here we detect such exciton shift current in a prototypical polar semiconductor CdS by using terahertz emission spectroscopy. A distinct peak emerges in the photocurrent spectra at the energy of the exciton resonance, which is demonstrated to result from the distinct displacements of electrons and holes in real space within the excitons to produce a finite transient charge current at subpicosecond time scale. Our findings elucidate the Berry phase physics of the charge-neutral photoexcitations and also shed light on the novel energy harvesting mechanism by exciton generation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Solubility of oxygen in CdS single crystals and their physicochemical properties

The specific features of oxygen dissolution in CdS using the example of single crystals grown by the gas-transport method with deviations from stoichiometry at 1100°C are considered. The effect of various types of intrinsic point defects in crystals of different composition on the form in the presence of oxygen is analyzed. It is shown that the most stable composition thermodynamically is that corresponding to nonstoichiometric “self-activated cadmium sulphide” stabilized with oxygen.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic excitation transfer from an organic matrix to CdS nanocrystals produced by the Langmuir–Blodgett method

The absorption, photoluminescence, and photoluminescence excitation spectra of CdS nanocrystals formed by the Langmuir–Blodgett method are explored. Features of the absorption and photoluminescence excitation spectra defined by optical transitions in the matrix and nanocrystals are identified. The efficiency of electronic excitation transfer from an organic matrix to nanocrystals is studied. It is shown that charge carriers efficiently transfer from the matrix to electron and hole size-quantization levels in nanocrystals and to acceptor defect levels in the band gap of nanocrystals. A large Stokes shift defined by fine exciton structure (bright and dark excitons) is observed. The shift is in the range 140–220 meV for nanocrystals 2.4 and 2.0 nm in radius.

36 MATERIALS SCIENCE↗