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View article: LLM-Guided Ligand Design for Controlling Nanoscopic Morphology of CsPbBr3 Perovskite Nanocrystals
LLM-Guided Ligand Design for Controlling Nanoscopic Morphology of CsPbBr3 Perovskite Nanocrystals Open
Traditional nanocrystal ligand design often relies on trial-and-error, limiting systematic exploration. Here, we present a framework integrating a Large Language Model (LLM) agent into experimental planning, iteratively refining ligand des…
View article: Room-temperature high-purity single-photon emission from carbon-doped boron nitride thin films
Room-temperature high-purity single-photon emission from carbon-doped boron nitride thin films Open
Hexagonal boron nitride (h-BN) has emerged as a promising platform for generating room temperature single photons exhibiting high brightness and spin-photon entanglement. However, improving emitter purity, stability, and scalability remain…
View article: JARVIS-Leaderboard: a large scale benchmark of materials design methods
JARVIS-Leaderboard: a large scale benchmark of materials design methods Open
View article: Ligand-induced self-assembly of twisted two-dimensional halide perovskites
Ligand-induced self-assembly of twisted two-dimensional halide perovskites Open
Two-dimensional (2D) halide perovskites (HPs) are now an emerging materials system that exhibits intriguing optoelectronic functionalities. Conventionally, they have been synthesized with linear and/or planar molecular spacers, rendering n…
View article: Digital twins and deep learning segmentation of defects in monolayer MX2 phases
Digital twins and deep learning segmentation of defects in monolayer MX2 phases Open
Developing methods to understand and control defect formation in nanomaterials offers a promising route for materials discovery. Monolayer MX2 phases represent a particularly compelling case for defect engineering of nanomaterials due to t…
View article: Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability
Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability Open
Induction of point defects in nanomaterials can bestow upon them entirely new physics or augment their pre-existing physical properties, thereby expanding their potential use in green energy technology. Predicting structure-property relati…
View article: High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy
High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy Open
Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding ho…
View article: Pressure modulated charge transfer and phonon interactions drive phase transitions in uranium–aluminum laves phases
Pressure modulated charge transfer and phonon interactions drive phase transitions in uranium–aluminum laves phases Open
View article: JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods Open
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmar…
View article: Bridging Theory with Experiment: Digital Twins and Deep Learning Segmentation of Defects in Monolayer MX2 Phases
Bridging Theory with Experiment: Digital Twins and Deep Learning Segmentation of Defects in Monolayer MX2 Phases Open
Developing methods to understand and control defect formation in nanomaterials offers a promising route for materials discovery. Monolayer MX2 phases represent a particularly compelling case for defect engineering of nanomaterials due to t…
View article: Defects in MX2 (DMX) 2.0: STEM Digital Twins
Defects in MX2 (DMX) 2.0: STEM Digital Twins Open
DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference pape…
View article: Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins
Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins Open
DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference pape…
View article: Deep Generative Models for Materials Discovery and Machine Learning-Accelerated Innovation
Deep Generative Models for Materials Discovery and Machine Learning-Accelerated Innovation Open
Machine learning and artificial intelligence (AI/ML) methods are beginning to have significant impact in chemistry and condensed matter physics. For example, deep learning methods have demonstrated new capabilities for high-throughput virt…
View article: Spectroscopic and Magneto-Optical Signatures of Cu<sup>1+</sup> and Cu<sup>2+</sup> Defects in Copper Indium Sulfide Quantum Dots
Spectroscopic and Magneto-Optical Signatures of Cu<sup>1+</sup> and Cu<sup>2+</sup> Defects in Copper Indium Sulfide Quantum Dots Open
Colloidal quantum dots (QDs) of I-III-VI ternary compounds such as copper indium sulfide (CIS) and copper indium selenide (CISe) have been under intense investigation due to both their unusual photophysical properties and considerable tech…
View article: Stoichiometry-controllable optical defects in Cu<sub>x</sub>In<sub>2−x</sub>S<sub>y</sub> quantum dots for energy harvesting
Stoichiometry-controllable optical defects in Cu<sub>x</sub>In<sub>2−x</sub>S<sub>y</sub> quantum dots for energy harvesting Open
The performance of CuxIn2−xSy quantum dots in energy harvesting devices is controllable by stoichiometry and the formation of distinct defects.
View article: Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities
Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities Open
Quantum dots (QDs) with optically active Cu impurities have been proposed as heavy-metal-free alternatives to Cd and Pb chalcogenides. However, the origin of their unusual optical properties is not well understood. In particular, spectral …
View article: Charge-Transport Mechanisms in CuInSe<sub><i>x</i></sub>S<sub>2–<i>x</i></sub> Quantum-Dot Films
Charge-Transport Mechanisms in CuInSe<sub><i>x</i></sub>S<sub>2–<i>x</i></sub> Quantum-Dot Films Open
Colloidal quantum dots (QDs) have attracted considerable attention as promising materials for solution-processable electronic and optoelectronic devices. Copper indium selenium sulfide (CuInSe xS2- x or CISeS) QDs are…
View article: Light Emission Mechanisms in CuInS<sub>2</sub> Quantum Dots Evaluated by Spectral Electrochemistry
Light Emission Mechanisms in CuInS<sub>2</sub> Quantum Dots Evaluated by Spectral Electrochemistry Open
Luminescent CuInS2 (CIS) quantum dots (QDs) exhibit highly efficient intragap emission and long, hundreds-of-nanoseconds radiative lifetimes. These spectral properties, distinct from structurally similar II–VI QDs, can be explai…