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Optical Properties of Phenylthiolate-Capped CdS Nanoparticles.
J Phys Chem C Nanomater Interfaces
January 2025
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Using many-body perturbation theory, we study the optical properties of phenylthiolate-capped cadmium sulfide nanoparticles to understand the origin of the experimentally observed blue shift in those properties with decreasing particle size. We show that the absorption spectra predicted by many-body perturbation theory agree well with the experimentally measured spectra. The results of our calculations demonstrate that all low-energy excited states correspond to a mixture of two fundamental types of excitations: intraligand and ligand-to-metal charge-transfer excitations.
View Article and Find Full Text PDFImpact of Subsurface Oxygen on CO Charging Energy Changes in Cu Surfaces.
J Phys Chem Lett
January 2025
Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO activation. However, its effect on the molecular charging process, the key to forming the CO intermediate, remains poorly understood. We employ many-body perturbation theory to investigate the impact of the structural factors induced by the subsurface oxygen on the charged activation of CO.
View Article and Find Full Text PDFStrain-engineered bright excitons and a nearly flat band in monolayer SnNBr for high-speed LED applications.
Phys Chem Chem Phys
January 2025
Institute of Nano Science and Technology, Knowledge City, Sector 81, Manauli, Mohali, Punjab 140306, India.
With the ever-increasing volume of data, the need for systems that can handle massive datasets is becoming gradually critical. High performance visible light communication (VLC) systems offer an expedient solution, yet its widespread adoption is hindered by the limited modulation bandwidth of light emitting diodes (LEDs). Through many-body perturbation theory within the approximation and the Bethe-Salpeter equation (BSE) approach, this work introduces a novel approach to achieving exceptionally high modulation bandwidth by utilizing the nearly flat bands in two-dimensional semiconductors, using SnNBr monolayer as a prototype material for overcoming this bottleneck.
View Article and Find Full Text PDFReal-Time Dyson-Expansion Scheme: Efficient Inclusion of Dynamical Correlations in Nonequilibrium Spectral Properties.
Phys Rev Lett
November 2024
Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93117, USA and Department of Materials, University of California, Santa Barbara, Santa Barbara 93117, USA.
Time-resolved photoemission spectroscopy is the key technique to probe the real-time nonequilibrium dynamics of electronic states. Theoretical predictions of the time dependent spectral function for realistic systems is however, a challenge. Employing the Kadanoff-Baym equations to find this quantity results in a cubic scaling in the total number of time steps, quickly becoming prohibitive and often fail quantitatively and even qualitatively.
View Article and Find Full Text PDFThermal quasiparticle theory.
J Chem Phys
December 2024
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi-Dirac distribution functions, when the grand potential is minimized.
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