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Theoretical 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 PDFTuning electronic and optical properties of 2D polymeric C by stacking two layers.
Nanoscale
January 2025
Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J.Thomson Avenue, Cambridge CB3 0HE, UK.
Benefiting from improved stability due to interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C. However, there is a lack of systematic theoretical studies on the material properties of few-layer C networks. Here, we compare the structural, electronic and optical properties of bilayer and monolayer fullerene networks.
View Article and Find Full Text PDFOptical Activity of Chiral Excitons.
Adv Mater
January 2025
Center for Hybrid Organic-Inorganic Semiconductors for Energy, Golden, Colorado, 80401, USA.
Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light/matter interactions in chiral semiconductors. In these systems, spin-splitting phenomena emerge due to inversion symmetry breaking and the presence of extended electronic states, yet the connection to chiroptical phenomena is lacking. Here, we develop an analytical effective mass model of chiral excitons, parameterized by density functional theory.
View Article and Find Full Text PDFOne-Dimensional Excitonic Insulator of MTe (M = Mo, W) Atomic Wires.
Nano Lett
January 2025
Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, Guangzhou 510006, China.
Coulomb attraction with weak screening can trigger spontaneous exciton formation and condensation, resulting in a strongly correlated many-body ground state, namely, the excitonic insulator. One-dimensional (1D) materials natively have ineffective dielectric screening. For the first time, we demonstrate the excitonic instability of single atomic wires of transition metal telluride MTe (M = Mo, W), a family of 1D van der Waals (vdW) materials accessible in the laboratory.
View Article and Find Full Text PDFTriplet Exciton Sensitization of Silicon Mediated by Defect States in Hafnium Oxynitride.
Adv Mater
December 2024
Research Laboratory of Electronics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139, USA.
Singlet exciton fission has the potential to increase the efficiency of crystalline silicon solar cells beyond the conventional single junction limit. Perhaps the largest obstacle to achieving this enhancement is uncertainty about energy coupling mechanisms at the interfaces between silicon and exciton fission materials such as tetracene. Here, the previously reported silicon-hafnium oxynitride-tetracene structure is studied and a combination of magnetic-field-dependent silicon photoluminescence measurements and density functional theory calculations is used to probe the influence of the interlayer composition on the triplet transfer process across the hafnium oxynitride interlayer.
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