Search Results - "Prezhdo, Oleg"

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems by Prezhdo, Oleg V

“…Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic, vibrational, spin, photon, topological, and other degrees of freedom form…”
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Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain by Qiao, Lu, Fang, Wei-Hai, Long, Run, Prezhdo, Oleg. V

“…Metal halide perovskites exhibit enhanced photoluminescence and long-lived carriers in experiments under strain. Using ab initio nonadiabatic molecular…”
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Moderate Humidity Delays Electron–Hole Recombination in Hybrid Organic–Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments by Long, Run, Fang, Weihai, Prezhdo, Oleg. V

“…Experiments show both positive and negative changes in performance of hybrid organic–inorganic perovskite solar cells upon exposure to moisture. Ab initio…”
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Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials by Chu, Weibin, Prezhdo, Oleg V

“…We develop an efficient and accurate method for numerical evaluation of nonadiabatic (NA) coupling in the Kohn–Sham representation with projector…”
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Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation by Long, Run, Liu, Jin, Prezhdo, Oleg V

“…Advancing organohalide perovskite solar cells requires understanding of carrier dynamics. Electron–hole recombination is a particularly important process…”
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Advancing Physical Chemistry with Machine Learning by Prezhdo, Oleg V

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Recent Progress in Surface Hopping: 2011–2015 by Wang, Linjun, Akimov, Alexey, Prezhdo, Oleg V

“…Developed 25 years ago, Tully’s fewest switches surface hopping (FSSH) has proven to be the most popular approach for simulating quantum-classical dynamics in…”
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Soft Lattice and Defect Covalency Rationalize Tolerance of β‐CsPbI3 Perovskite Solar Cells to Native Defects by Chu, Weibin, Saidi, Wissam A., Zhao, Jin, Prezhdo, Oleg V.

“…Although all‐inorganic metal halide perovskites (MHPs) have shown tremendous improvement, they are still inferior to the hybrid organic–inorganic MHPs in…”
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Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction by Long, Run, Prezhdo, Oleg V

“…Two-dimensional transition metal dichalcogenides (MX2, M = Mo, W; X = S, Se) hold great potential in optoelectronics and photovoltaics. To achieve efficient…”
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Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder by Zhang, Zhaosheng, Fang, Wei-Hai, Long, Run, Prezhdo, Oleg V

“…Two-dimensional (2D) Ruddlesden–Popper perovskites form a new class of solar energy materials with high performance, low cost and good stability. Nonradiative…”
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Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis by Li, Linqiu, Long, Run, Prezhdo, Oleg V

“…Two-dimensional transition metal dichalcogenides (TMDs) have drawn strong attention due to their unique properties and diverse applications. However, TMD…”
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Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study by Qiao, Lu, Fang, Wei-Hai, Prezhdo, Oleg V, Long, Run

“…Exposure to oxygen undermines stability and charge transport in metal halide perovskites, because molecular oxygen, as well as photogenerated superoxide and…”
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Design of a Four-Atom Cluster Embedded in Carbon Nitride for Electrocatalytic Generation of Multi-Carbon Products by Zhang, Dewei, Prezhdo, Oleg V., Xu, Lai

“…The development of efficient and stable catalysts for the electrocatalytic CO2 and CO reduction reactions (CORR) is under active investigation, but the…”
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Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles by Long, Run, Prezhdo, Oleg V

“…Photoexcitation of the plasmon band in metallic nanoparticles adsorbed on a TiO2 surface initiates many important photovoltaic and photocatalytic processes…”
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Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning by Chu, Weibin, Saidi, Wissam A, Prezhdo, Oleg V

“…Multiple experiments provide evidence for photovoltaic, catalytic, optoelectronic, and plasmonic processes involving hot, i.e., high energy, electrons in…”
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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction by Akimov, Alexey V, Prezhdo, Oleg V

“…In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID program, developed for the purpose of performing nonadiabatic molecular…”
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Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects by Qiao, Lu, Fang, Wei‐Hai, Long, Run, Prezhdo, Oleg V.

“…Defects, such as halide interstitials, act as charge recombination centers, induce degradation of halide perovskites, and create major obstacles to…”
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Modeling Auger Processes with Nonadiabatic Molecular Dynamics by Zhou, Guoqing, Lu, Gang, Prezhdo, Oleg V

“…Auger-type energy exchange plays key roles in the carrier dynamics in nanomaterials due to strong carrier-carrier interactions. However, theoretical…”
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Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation by Guo, Hongli, Chu, Weibin, Prezhdo, Oleg V, Zheng, Qijing, Zhao, Jin

“…Black phosphorene (BP) has been attracting intense attention due to its high charge mobility and potential applications in electronic, optical and…”
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The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems by Akimov, Alexey V, Prezhdo, Oleg V

“…This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics simulations in condensed matter systems. By applying the classical path…”
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