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Structural and electronic features enabling delocalized charge-carriers in CuSbSe.
Nat Commun
January 2025
Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom.
Inorganic semiconductors based on heavy pnictogen cations (Sb and Bi) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites for solar cell applications. A limitation of these novel materials, which is being increasingly commonly found, is carrier localization, which substantially reduces mobilities and diffusion lengths. Herein, CuSbSe is investigated and discovered to have delocalized free carriers, as shown through optical pump terahertz probe spectroscopy and temperature-dependent mobility measurements.
View Article and Find Full Text PDFBulk viscosity of the rigid rotor one-component plasma.
Phys Rev E
July 2024
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109, USA.
Bulk viscosity of a plasma consisting of strongly coupled diatomic ions is computed using molecular dynamics simulations. The simulations are based on the rigid rotor one-component plasma, which is introduced as a model system that adds two degrees of molecular rotation to the traditional one-component plasma. It is characterized by two parameters: the Coulomb coupling parameter, Γ, and the bond length parameter, Ω.
View Article and Find Full Text PDFLocal electric field in nanocavities dictates the vibrational relaxation dynamics of interfacial molecules.
Chem Sci
July 2024
Hefei National Research Center for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China Hefei Anhui 230026 China
Plasmonic nanocavities enable the generation of strong light-matter coupling and exhibit great potential in plasmon-mediated chemical reactions (PMCRs). Although an electric field generated by nanocavities ( ) has recently been reported, its effect on the vibrational energy relaxation (VER) of the molecules in the nanocavities has not been explored. In this study, we reveal the impact of an electric field sensed by molecules (-substituted thiophenol derivatives) in a nanocavity ( ) on VER processes by employing advanced time-resolved femtosecond sum frequency generation vibrational spectroscopy (SFG-VS) supplemented by electrochemical measurements.
View Article and Find Full Text PDFIntegrated Study on Methane Activation: Exploring Main Group Frustrated Lewis Pairs through Density Functional Theory, Machine Learning, and Machine-Learned Force Fields.
J Chem Theory Comput
July 2024
Department of Chemistry, Center of Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203, United States.
Frustrated Lewis Pairs (FLP) are an important advance in metal-free catalysis due to their ability to activate a variety of small molecules. Many studies have focused on a very limited sample of Lewis acids and bases. Herein, we disclose an automated exploration algorithm using density functional methods, artificial neural networks (ANNs), and a molecule builder that incentivizes the exploration of favorable FLP space for the activation of methane two mechanisms: deprotonation and hydride abstraction.
View Article and Find Full Text PDFEffect of particle size and composition on local magnetic hyperthermia of chitosan-Mg1-xCoxFe2O4 nanohybrid.
Front Chem
March 2024
Materials Science Division, Atomic Energy Centre Dhaka, Bangladesh Atomic Energy Commission, Dhaka, Bangladesh.
In this study, MgCoFeO (0x with ∆x = 0.1) or MCFO nanoparticles were synthesized using a chemical co-precipitation method and annealed at 200, 400, 600, and 800°C respectively to investigate the structural properties of the materials by X-ray diffractometer (XRD), transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FTIR). Controlled annealing increased particle size for each value of x.
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