Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Holistic Determination of Optoelectronic Properties using High-Throughput Spectroscopy of Surface-Guided CsPbBr3 Nanowires.

ABSTRACT: Optoelectronic micro- and nanostructures have a vast parameter space to explore for modification and optimization of their functional performance. This paper reports on a data-led approach using high-throughput single nanostructure spectroscopy to probe >8000 structures, allowing for holistic analysis of multiple material and optoelectronic parameters with statistical confidence. The methodology is applied to surface-guided CsPbBr₃ nanowires, which have complex and interrelated geometric, structural, and electronic properties. Photoluminescence-based measurements, studying both the surface and embedded interfaces, exploits the natural inter nanowire geometric variation to show that increasing the nanowire width reduces the optical bandgap, increases the recombination rate in the nanowire bulk, and reduces the rate at the surface interface. A model of carrier recombination and diffusion ascribes these trends to carrier density and strain effects at the interfaces and self-consistently retrieves values for carrier mobility, trap densities, bandgap, diffusion length, and internal quantum efficiency. The model predicts parameter trends, such as the variation of internal quantum efficiency with width, which is confirmed by experimental verification. As this approach requires minimal a priori information, it is widely applicable to nano- and microscale materials.

SUBMITTER: Church SA

PROVIDER: S-EPMC9245348 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

From CsPbBr3 Nano-Inks to Sintered CsPbBr3-CsPb2Br5 Films via Thermal Annealing: Implications on Optoelectronic Properties.

Project description:CsPbBr3 nanocrystals passivated with short molecular ligands and deposited on a substrate were annealed from room temperature to 400 °C in inert atmosphere. Chemical, structural, and morphological transformations were monitored in situ and ex situ by different techniques, while optoelectronic properties of the film were also assessed. Annealing at 100 °C resulted in a 1 order of magnitude increase in photocurrent and photoresponse as a result of partial sintering of the NCs and residual solvent evaporation. Beyond 150 °C the original orthorhombic NCs were partially transformed into tetragonal CsPb2Br5 crystals, due to the desorption of weakly bound propionic acid ligands. The photocurrent increased moderately until 300 °C although the photoresponse became slower as a result of the formation of surface trap states. Eventually, annealing beyond 350 °C removed the strongly bound butylamine ligands and reversed the transition to the original orthorhombic phase, with a loss of photocurrent due to the numerous defects induced by the stripping of the passivating butylamine.

| S-EPMC6284206 | biostudies-literature

Optoelectronic and Electrothermal Properties of Transparent Conductive Silver Nanowires Films.

Project description:Silver nanowires (AgNWs) show promise for fabricating flexible transparent conductors owing to their excellent conductivity, high transparency, and good mechanical properties. Here, we present the fabrication of transparent films composed of AgNWs with diameters of 20-30 nm and lengths of 25-30 μm on polyethylene terephthalate substrates and glass slides substrates using the Meyer rod method. We systematically investigated the films' optoelectronic and electrothermal properties. The morphology remained intact when heated at 25-150 °C and the AgNWs film showed high conductivity (17.6-14.3 Ω∙sq-1), excellent transmittance (93.9-91.8%) and low surface roughness values (11.2-14.7 nm). When used as a heater, the transparent AgNW conductive film showed rapid heating at low input voltages owing to a uniform heat distribution across the whole substrate surface. Additionally, the conductivity of the film decreased with increasing bending cycle numbers; however, the film still exhibited a good conductivity and heating performances after repeated bending.

| S-EPMC6631837 | biostudies-other

Spectroscopy-Guided Deep Learning Predicts Solid-Liquid Surface Adsorbate Properties in Unseen Solvents.

Project description:Accurately and rapidly acquiring the microscopic properties of a material is crucial for catalysis and electrochemistry. Characterization tools, such as spectroscopy, can be a valuable tool to infer these properties, and when combined with machine learning tools, they can theoretically achieve fast and accurate prediction results. However, on the path to practical applications, training a reliable machine learning model is faced with the challenge of uneven data distribution in a vast array of non-negligible solvent types. Herein, we employ a combination of the first-principles-based approach and data-driven model. Specifically, we utilize density functional theory (DFT) to calculate theoretical spectral data of CO-Ag adsorption in 23 different solvent systems as a data source. Subsequently, we propose a hierarchical knowledge extraction multiexpert neural network (HMNN) to bridge the knowledge gaps among different solvent systems. HMNN undergoes two training tiers: in tier I, it learns fundamental quantitative spectra-property relationships (QSPRs), and in tier II, it inherits the fundamental QSPR knowledge from previous steps through a dynamic integration of expert modules and subsequently captures the solvent differences. The results demonstrate HMNN's superiority in estimating a range of molecular adsorbate properties, with an error range of less than 0.008 eV for zero-shot predictions on unseen solvents. The findings underscore the usability, reliability, and convenience of HMNN and could pave the way for real-time access to microscopic properties by exploiting QSPR.

| S-EPMC10785802 | biostudies-literature

High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers.

Project description:We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (Time-Dependent) Density Functional Theory ((TD)DFT) data computed for a representative diverse set of (co)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.

| S-EPMC6307085 | biostudies-literature

Modulating the Optoelectronic Properties of Silver Nanowires Films: Effect of Capping Agent and Deposition Technique.

Project description:Silver nanowires 90 nm in diameter and 9 µm in length have been synthesized using different capping agents: polyvinyl pyrrolidone (PVP) and alkyl thiol of different chain lengths. The nanowire structure is not influenced by the displacement of PVP by alkyl thiols, although alkyl thiols modify the lateral aggregation of nanowires. We examined the effect of the capping agent and the deposition method on the optical and electrical properties of films prepared by Spray and the Langmuir-Schaefer methodologies. Our results revealed that nanowires capped with PVP and C8-thiol present the best optoelectronic properties. By using different deposition techniques and by modifying the nanowire surface density, we can modulate the optoelectronic properties of films. This strategy allows obtaining films with the optoelectronic properties required to manufacture touch screens and electromagnetic shielding.

| S-EPMC5458922 | biostudies-literature

Surface Properties of Laser-Treated Molybdenum Disulfide Nanosheets for Optoelectronic Applications.

Project description:Transition metal dichalcogenide two-dimensional materials have attracted significant attention due to their unique optical, mechanical, and electronic properties. For example, molybdenum disulfide (MoS2) exhibits a tunable band gap that strongly depends on the numbers of layers, which makes it an attractive material for optoelectronic applications. In addition, recent reports have shown that laser thinning can be used to engineer an MoS2 monolayer with specific shapes and dimensions. Here, we study laser-thinned MoS2 in both ambient and vacuum conditions via confocal μ-Raman spectroscopy, imaging X-ray photoelectron spectroscopy (i-XPS), and atomic force microscopy (AFM). For low laser powers in ambient environments, there is insufficient energy to oxidize MoS2, which leads to etching and redeposition of amorphous MoS2 on the nanosheet as confirmed by AFM. At high powers in ambient, the laser energy and oxygen environment enable both MoS2 nanoparticle formation and nanosheet oxidation as revealed in AFM and i-XPS. At comparable laser power densities in vacuum, MoS2 oxidation is suppressed and the particle density is reduced as compared to ambient. The extent of nanoparticle formation and nanosheet oxidation in each of these regimes is found to be dependent on the number of layers and laser treatment time. Our results can shed some light on the underlying mechanism of which atomically thin MoS2 nanosheets exhibit under high incident laser power for future optoelectronic applications.

| S-EPMC6615047 | biostudies-literature

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine.

Project description:RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases.

| S-EPMC7603795 | biostudies-literature

Optoelectronic Properties of CuI Photoelectrodes.

Project description:Detailed mechanistic understanding of the optoelectronic features is a key factor in designing efficient and stable photoelectrodes. In situ spectroelectrochemical methods were employed to scrutinize the effect of trap states on the optical and electronic properties of CuI photoelectrodes and to assess their stability against (photo)electrochemical corrosion. The excitonic band in the absorption spectrum and the Raman spectral features were directly influenced by the applied bias potential. These spectral changes exhibit a good correlation with the alterations observed in the charge-transfer resistance. Interestingly, the population and depopulation of the trap states, which are responsible for the changes in both the optical and electronic properties, occur in a different potential/energy regime. Although cathodic photocorrosion of CuI is thermodynamically favored, this process is kinetically hindered, thus providing good stability in photoelectrochemical operation.

| S-EPMC6340132 | biostudies-literature

Determination of Dicofol in Tea Using Surface-Enhanced Raman Spectroscopy Coupled Chemometrics.

Project description:Dicofol is a highly toxic residual pesticide in tea, which seriously endangers human health. A method for detecting dicofol in tea by combining stoichiometry with surface-enhanced Raman spectroscopy (SERS) technology was proposed in this study. AuNPs were prepared, and silver shells were grown on the surface of AuNPs to obtain core-shell Au@AgNPs. Then, the core-shell Au@AgNPs were attached to the surface of a PDMS membrane by physical deposition to obtain a Au@AgNPs/PDMS substrate. The limit of detection (LOD) of this substrate for 4-ATP is as low as 0.28 × 10-11 mol/L, and the LOD of dicofol in tea is 0.32 ng/kg, showing high sensitivity. By comparing the modeling effects of preprocessing and variable selection algorithms, it is concluded that the modeling effect of Savitzky-Golay combined with competitive adaptive reweighted sampling-partial least squares regression is the best (Rp = 0.9964, RPD = 10.6145). SERS technology combined with stoichiometry is expected to rapidly detect dicofol in tea without labels.

| S-EPMC10386380 | biostudies-literature

High-Throughput Fabrication of Triangular Nanogap Arrays for Surface-Enhanced Raman Spectroscopy.

Project description:Squeezing light into nanometer-sized metallic nanogaps can generate extremely high near-field intensities, resulting in dramatically enhanced absorption, emission, and Raman scattering of target molecules embedded within the gaps. However, the scarcity of low-cost, high-throughput, and reproducible nanogap fabrication methods offering precise control over the gap size is a continuing obstacle to practical applications. Using a combination of molecular self-assembly, colloidal nanosphere lithography, and physical peeling, we report here a high-throughput method for fabricating large-area arrays of triangular nanogaps that allow the gap width to be tuned from ∼10 to ∼3 nm. The nanogap arrays function as high-performance substrates for surface-enhanced Raman spectroscopy (SERS), with measured enhancement factors as high as 108 relative to a thin gold film. Using the nanogap arrays, methylene blue dye molecules can be detected at concentrations as low as 1 pM, while adenine biomolecules can be detected down to 100 pM. We further show that it is possible to achieve sensitive SERS detection on binary-metal nanogap arrays containing gold and platinum, potentially extending SERS detection to the investigation of reactive species at platinum-based catalytic and electrochemical surfaces.

| S-EPMC9134500 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data