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Physical origin and control of exciton spatial localization in high-κ MOene monolayers under external perturbations.
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Institute of Nano Science and Technology, Sector 81, Knowledge City, Manauli, Mohali, Mohali, Punjab, 140306, INDIA.
Two-dimensional (2D) materials hold great promise for the next-generation optoelectronics applications, many of which, including solar cell, rely on the efficient dissociation of exciton into free charge carriers. However, photoexcitation in atomically thin 2D semiconductors typically produces exciton with a binding energy of ~500 meV, an order of magnitude larger than thermal energy at room temperature. This inefficient exciton dissociation can limit the efficiency of photovoltaics.
View Article and Find Full Text PDFBeyond the random phase approximation for calculating Curie temperatures inferromagnets: application to Fe, Ni, Co and monolayer CrI3.
J Phys Condens Matter
January 2025
Department of Physics, Danmarks Tekniske Universitet, Department of Physics, Technical University of Denmark, Kgs Lyngby, 2800, DENMARK.
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties constitutes a major challenge and is usually handled by a mean field decoupling scheme. The random phase approximation (RPA) comprises a common approach and is often applied to evaluate critical temperatures although it is well known that the method is only accurate well below the critical temperature.
View Article and Find Full Text PDFEnhancing Optical Properties of Lead-Free CsNaBiCl Nanocrystals via Indium Alloying.
Inorg Chem
January 2025
School of Materials Science and Engineering, Jiangsu Engineering Laboratory of Light-Electricity-Heat Energy-Converting Materials and Applications, Changzhou University, Changzhou 213164, PR China.
This study presents the synthesis and characterization of CsNaBiCl nanocrystals (NCs) doped with varying concentrations of In to improve their luminescent properties. Utilizing a colloidal solution method, we systematically varied the In concentration to identify the optimal alloying level for enhancing the photoluminescence (PL) properties of the CsNaBiCl NCs. Structural analysis confirmed that the In-alloyed NCs maintained high crystallinity and a uniform cubic shape.
View Article and Find Full Text PDFTheoretical Study on the Excitation Energy Transfer Dynamics in the Phycoerythrin PE555 Light-Harvesting Complex.
ACS Omega
December 2024
Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials and Micro-Nano Devices, Renmin University of China, Beijing 100872, China.
Photosynthesis in nature begins with light harvesting. The special pigment-protein complex converts sunlight into electron excitation that is transmitted to the reaction center, which triggers charge separation. Evidence shows that quantum coherence between electron excited states is important in the excitation energy transfer process.
View Article and Find Full Text PDFQuantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents.
ACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
A hybrid B3LYP version of the Density Functional Theory was applied in full geometry optimization followed by vibrational analysis of mustard-type molecules acting as antiblood cancer agents: melphalan and bendamustine. All calculations were performed with water as a solvent. In addition to the ground-state properties (dipole moment, quadrupole moment, dipole polarizability, solvated surface and volume, zero-point vibration energy, total entropic term), properties that characterize adiabatic redox processes (ionization energy, electron affinity, molecular electronegativity, chemical hardness, electrophilicity index) together with the absolute oxidation and reduction potentials were evaluated.
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