A5075423134- Quantum Dots Synthesis And Properties
- Spectroscopy and Quantum Chemical Studies
- Chalcogenide Semiconductor Thin Films
- Semiconductor Quantum Structures and Devices
- Quantum Information and Cryptography
- Advanced Thermoelectric Materials and Devices
- Energetic Materials and Combustion
- Molecular Junctions and Nanostructures
- Nanowire Synthesis and Applications
- Copper-based nanomaterials and applications
- Fullerene Chemistry and Applications
- Quantum and electron transport phenomena
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Carbon Nanotubes in Composites
- Advanced Photocatalysis Techniques
- Thermal properties of materials
University of Southern California
2022-2025
Southern California University for Professional Studies
2025
Astronomy and Space
2025
Los Alamos National Laboratory
2023
Decoherence plays an important role in nonadiabatic (NA) molecular dynamics (MD) simulations because it provides a physical mechanism for trajectory hopping and can alter transition rates by orders of magnitude. Generally, decoherence effects slow quantum transitions, as exemplified the Zeno effect: limit infinitely fast decoherence, transitions stop. If measurements are not sufficiently frequent, opposite anti-Zeno effect occurs, which accelerated with faster decoherence. Using two common...
Ligand-engineering in non-stoichiometric quantum dots can control the non-radiative relaxation timescale of charge-carriers for targeted applications.
Significant efforts are focused on defect-engineering of metal-free graphitic carbon nitride (g-C3N4) to amplify its efficacy. A conceptually new multidefect-modified g-C3N4 having simultaneously two or more defects has attracted strong attention for enhanced photocatalytic properties. We model and compare the excited state dynamics in with (i) nitrogen (N vacancy CN group) (ii) dual vacancy, group, O doping) show that nonradiative recombination charge carriers these systems follows...
Charge separation is at the heart of solar energy applications, and efficient materials require fast photoinduced electron transfer (ET) slow charge recombination (CR). Using time-dependent self-consistent density functional tight-binding theory combined with nonadiabatic (NA) molecular dynamics, we report a detailed analysis ET CR in hybrids composed photoactive covalent organic polyhedra (COP) encapsulated fullerenes. The occurs on subpicosecond time scale accelerates increasing fullerene...
Nonthermal electrons are vital in solar energy and optoelectronics, yet their relaxation pathways not fully understood. Ab initio quantum dynamics reveal that Ti3C2O2 electron-phonon (e-ph) is faster than electron-electron (e-e) scattering due to strong coupling with the A1g phonon at 190 cm-1 presence of light C O atoms. Nuclear effects minimal; vibrations influence e-e only indirectly, mode' zero-point much lower thermal ambient conditions. Substituting heavier S Ti3C2OS slows e-ph...
Thermal transport at nanoscale metal-semiconductor interfaces via electron-phonon coupling is crucial for applications of modern microelectronic, electro-optic and thermoelectric devices. To enhance the device performance, heat flow can be regulated by modifying interfacial atomic interactions. We use ab initio time-dependent density functional theory combined with non-adiabatic molecular dynamics to study how hot electron hole relaxation rates change on incorporating a thin Ti adhesion...
Charged excited states can accumulate on the surface of colloidal quantum dots (QDs), affecting their optoelectronic properties. In experimental samples, QDs often have non-stoichiometric structures, giving rise to cation-rich and anion-rich nanostructures. We explore effect charge ground- excited-state properties CdSe (NS-QDs) ∼1.5 nm in size using density functional theory calculations. compare two cases: (i) NS-QDs with a introduced by direct hole or electron injection (ii) neutral one...
Auger-type processes are ubiquitous in nanoscale materials because quantum confinement enhances Coulomb interactions, and there exist large densities of states. Modeling Auger requires the modification nonadiabatic (NA) molecular dynamics algorithms to include transitions caused by both NA couplings. The system is split into classical subsystems, e.g., electrons vibrations, as a result, energy conservation becomes nontrivial. In surface hopping, an electronic transition induced coupling...