Adam J. Moulé
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View article: Measuring Intermolecular Excited State Geometry for Favorable Singlet Fission in Tetracene
Measuring Intermolecular Excited State Geometry for Favorable Singlet Fission in Tetracene Open
Singlet fission (SF) is the process of converting an excited singlet to a pair of excited triplets. Harvesting two charges from a single photon has the potential to increase photovoltaic device efficiencies. Acenes, such as tetracene and p…
View article: Stability Study of Molecularly Doped Semiconducting Polymers
Stability Study of Molecularly Doped Semiconducting Polymers Open
Molecular doping of semiconducting polymers has emerged as a prominent research topic in the field of organic electronics, with new dopant molecules introduced regularly. FeCl3 has gained attention as a p-type dopant due to its low cost, a…
View article: Compact, portable, automatic sample changer stick for cryostats and closed-cycle refrigerators
Compact, portable, automatic sample changer stick for cryostats and closed-cycle refrigerators Open
Beamlines are facilities that produce and deliver highly focused and intense beams of radiation, typically x rays, synchrotron radiation, or neutrons, for scientific research purposes. Millions of dollars are spent annually to maintain and…
View article: Photochemistry sample sticks for inelastic neutron scattering
Photochemistry sample sticks for inelastic neutron scattering Open
Every material experiences atomic and molecular motions that are generally termed vibrations in gases and liquids or phonons in solid state materials. Optical spectroscopy techniques, such as Raman, infrared absorption spectroscopy, or ine…
View article: Analysis of Organic Electron Materials using Neutron Scattering (Final Report)
Analysis of Organic Electron Materials using Neutron Scattering (Final Report) Open
Neutron scattering is a powerful suite of measurement techniques that enable unique analysis of structure and dynamics of a wide variety of materials. Specifically, neutrons interact strongly with protons, which enables excellent contrast …
View article: Remote NMR/MRI detection of laser polarized gases
Remote NMR/MRI detection of laser polarized gases Open
An apparatus and method for remote NMR/MRI spectroscopy having an encoding coil with a sample chamber, a supply of signal carriers, preferably hyperpolarized xenon and a detector allowing the spatial and temporal separation of signal prepa…
View article: Method And Apparatus For High Resolution Ex-Situ Nmr Spectroscopy
Method And Apparatus For High Resolution Ex-Situ Nmr Spectroscopy Open
A method and apparatus for ex-situ nuclear magnetic resonance spectroscopy for use on samples outside the physical limits of the magnets in inhomogeneous static and radio-frequency fields. Chemical shift spectra can be resolved with the me…
View article: Catching the Killer: Dynamic Disorder Design Rules for Small‐Molecule Organic Semiconductors
Catching the Killer: Dynamic Disorder Design Rules for Small‐Molecule Organic Semiconductors Open
Small‐molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specif…
View article: Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy
Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy Open
A new approach that combines INS and DFT to unveil the complexity of defects in MOFs at the atomic level.
View article: Quantifying Polaron Mole Fractions and Interpreting Spectral Changes in Molecularly Doped Conjugated Polymers
Quantifying Polaron Mole Fractions and Interpreting Spectral Changes in Molecularly Doped Conjugated Polymers Open
Molecular doping of conjugated polymers causes bleaching of the neutral absorbance and results in new polaron absorbance transitions in the mid and near infrared. Here, the concentration dependent changes in the spectra for a series of mol…
View article: Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene
Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene Open
Atomic vibrations can inform about materials properties from hole transport in organic semiconductors to correlated disorder in metal-organic frameworks. Currently, there are several methods for predicting these vibrations using simulation…
View article: Davis Computational Spectroscopy Workflow—From Structure to Spectra
Davis Computational Spectroscopy Workflow—From Structure to Spectra Open
We describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting …
View article: Super-Resolution Photothermal Patterning in Conductive Polymers Enabled by Thermally Activated Solubility
Super-Resolution Photothermal Patterning in Conductive Polymers Enabled by Thermally Activated Solubility Open
Doping-induced solubility control (DISC) patterning is a recently developed technique that uses the change in polymer solubility upon doping, along with an optical dedoping process, to achieve high-resolution optical patterning. DISC patte…
View article: Anion Exchange Doping: Tuning Equilibrium to Increase Doping Efficiency in Semiconducting Polymers
Anion Exchange Doping: Tuning Equilibrium to Increase Doping Efficiency in Semiconducting Polymers Open
High electron affinity (EA) molecules p-type dope low ionization energy (IE) polymers, resulting in an equilibrium doping level based on the energetic driving force (IE-EA), reorganization energy, and dopant concentration. Anion exchange d…
View article: Reversible Doping and Photo Patterning of Polymer Nanowires
Reversible Doping and Photo Patterning of Polymer Nanowires Open
Recent development of dopant induced solubility control (DISC) patterning of polymer semiconductors has enabled direct‐write optical patterning of poly‐3‐hexylthiophene (P3HT) with diffraction limited resolution. Here, the optical DISC pat…
View article: Investigation of Hierarchical Structure Formation in Merocyanine Photovoltaics
Investigation of Hierarchical Structure Formation in Merocyanine Photovoltaics Open
Merocyanines (MCs) are a versatile class of small-molecule dyes. Their optoelectronic properties are easily tunable by chemically controlling their donor–acceptor strength, and their structural properties can be tuned by simple side-chain …
View article: Toward Fast Screening of Organic Solar Cell Blends
Toward Fast Screening of Organic Solar Cell Blends Open
The ever increasing library of materials systems developed for organic solar‐cells, including highly promising non‐fullerene acceptors and new, high‐efficiency donor polymers, demands the development of methodologies that i) allow fast scr…
View article: Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials Open
Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional t…
View article: Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies
Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies Open
Simulation of the microscopic processes in the active layers of organic photovoltaic devices directly from experimental film morphologies.
View article: Correction: Structural characterization of a polycrystalline epitaxially-fused colloidal quantum dot superlattice by electron tomography
Correction: Structural characterization of a polycrystalline epitaxially-fused colloidal quantum dot superlattice by electron tomography Open
Correction for ‘Structural characterization of a polycrystalline epitaxially-fused colloidal quantum dot superlattice by electron tomography’ by Xiaolei Chu et al., J. Mater. Chem. A, 2020, DOI: 10.1039/d0ta06704k.
View article: Structural characterization of a polycrystalline epitaxially-fused colloidal quantum dot superlattice by electron tomography
Structural characterization of a polycrystalline epitaxially-fused colloidal quantum dot superlattice by electron tomography Open
Full-tilt electron tomography of 3D PbSe quantum dot superlattices enables statistical analysis of the structure of the inter-dot epitaxial connections.
View article: High-Speed Photothermal Patterning of Doped Polymer Films
High-Speed Photothermal Patterning of Doped Polymer Films Open
Organic semiconductors (OSCs) offer a new avenue to the next-generation electronics, but the lack of a scalable and inexpensive nanoscale patterning/deposition technique still limits their use in electronic applications. Recently, a new li…
View article: Electronic structure basis for enhanced overall water splitting photocatalysis with aluminum doped SrTiO<sub>3</sub> in natural sunlight
Electronic structure basis for enhanced overall water splitting photocatalysis with aluminum doped SrTiO<sub>3</sub> in natural sunlight Open
Aliovalently Al3+ doped strontium titanate enables overall water splitting in type 1 baggie particle suspension reactors in direct sunlight.
View article: Additive solution deposition of multi-layered semiconducting polymer films for design of sophisticated device architectures
Additive solution deposition of multi-layered semiconducting polymer films for design of sophisticated device architectures Open
Mutually soluble semiconducting polymer films are sequentially deposited from solution to form multiple layers with minimal mixing.
View article: Effect of processing conditions on additive DISC patterning of P3HT films
Effect of processing conditions on additive DISC patterning of P3HT films Open
There is a critical need to develop a method to pattern semiconducting polymers for device applications on the sub-micrometer scale.
View article: Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors
Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors Open
The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.
View article: Side chain length affects backbone dynamics in poly(3‐alkylthiophene)s
Side chain length affects backbone dynamics in poly(3‐alkylthiophene)s Open
Charge transport in conjugated polymers may be governed not only by the static microstructure but also fluctuations of backbone segments. Using molecular dynamics simulations, we predict the role of side chains in the backbone dynamics for…
View article: Put Your Backbone into It: Excited-State Structural Relaxation of PffBT4T-2DT Conducting Polymer in Solution
Put Your Backbone into It: Excited-State Structural Relaxation of PffBT4T-2DT Conducting Polymer in Solution Open
Conformational and energetic disorder in organic semiconductors reduces charge and exciton transport because of the structural defects, thus reducing the efficiency in devices such as organic photovoltaics and organic light-emitting diodes…