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Using the first principle calculations, we propose a boron and nitrogen cluster incorporated graphene system for efficient valley polarization. The broken spatial inversion symmetry results in high Berry curvature at and valleys of the hexagonal Brillouin zone in this semiconducting system. The consideration of excitonic quasiparticles within the approximation along with their scattering processes using the many-body Bethe-Salpeter equation gives rise to an optical gap of 1.
View Article and Find Full Text PDFInsights into excitonic behavior in single-atom covalent organic frameworks for efficient photo-Fenton-like pollutant degradation.
Nat Commun
January 2025
Department of Environment, Zhejiang University of Technology, Hangzhou, 310014, China.
The generation of radicals through photo-Fenton-like reactions demonstrates significant potential for remediating emerging organic contaminants (EOCs) in complex aqueous environments. However, the excitonic effect, induced by Coulomb interactions between photoexcited electrons and holes, reduces carrier utilization efficiency in these systems. In this study, we develop Cu single-atom-loaded covalent organic frameworks (Cu/COFs) as models to modulate excitonic effects.
View Article and Find Full Text PDFTheoretical insights into spacer molecule design to tune stability, dielectric, and exciton properties in 2D perovskites.
Nanoscale
January 2025
Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macau SAR 999078, China.
Two-dimensional organic-inorganic perovskites have garnered extensive interest owing to their unique structure and optoelectronic performance. However, their loose structures complicate the elucidation of mechanisms and tend to cause uncertainty and variations in experimental and calculated results. This can generally be rooted in dynamically swinging spacer molecules through two mechanisms: one is the intrinsic geometric steric effect, and the other is related to the electronic effect orbital overlapping and electronic screening.
View Article and Find Full Text PDFA study on indolo[3,2,1-]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors.
Phys Chem Chem Phys
January 2025
Department of Physics, Assam University, Silchar-788011, India.
Density functional theory has been employed to study indolo[3,2,1-]carbazole donor-based dyes, incorporating one and two units of 2,4-dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with one auxiliary donor (D2) as having the highest charge-donating capability. Structural analysis shows that auxiliary donors enhance planarity, reduce steric hindrance, and improve π-conjugation.
View Article and Find Full Text PDFUnveiling the Role Reversal of Guest and Host in OverTolerant Hybrid Perovskites.
Small
January 2025
Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal, 462 066, India.
The structural and electronic changes are investigated in a 3D hybrid perovskite, methylhydrazinium lead chloride (MHyPbCl) from a host/guest perspective as it transitions from a highly polar to less polar phase upon cooling, using first-principles calculations. The two phases vary structurally in the guest (MHy) orientation and the two differently distorted host (lead halide) layers. These findings highlight the critical role of guest reorientation in reducing host distortion at high temperatures, making the former the primary order parameter for the transition, a notable contrast to the case of other hybrid perovskites.
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