Spin-orbit coupling (SOC) in graphene can be greatly enhanced by proximity coupling it to transition metal dichalcogenides (TMDs) such as WSe. We find that the strength of the acquired SOC in graphene depends on the stacking order of the heterostructures when using hexagonal boron nitride ( h-BN) as the capping layer, i.e., SiO/graphene/WSe/ h-BN exhibiting stronger SOC than SiO/WSe/graphene/ h-BN. We utilize photoluminescence (PL) as an indicator to characterize the interaction between graphene and monolayer WSe grown by chemical vapor deposition. We observe much stronger PL quenching in the SiO/graphene/WSe/ h-BN stack than in the SiO/WSe/graphene/ h-BN stack and, correspondingly, a much larger weak antilocalization (WAL) effect or stronger induced SOC in the former than in the latter. We attribute these two effects to the interlayer distance between graphene and WSe, which depends on whether graphene is in immediate contact with h-BN. Our observations and hypothesis are further supported by first-principles calculations, which reveal a clear difference in the interlayer distance between graphene and WSe in these two stacks.
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http://dx.doi.org/10.1021/acs.nanolett.8b00691 | DOI Listing |
J Phys Chem A
January 2025
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.
View Article and Find Full Text PDFCancer Lett
January 2025
School of Pharmacy, Shandong Second Medical University, Weifang 261053, China. Electronic address:
Though immunogenic cell death (ICD) has garnered significant attention in the realm of anticancer therapies, effectively stimulating strong immune responses with adequate antigen presentation in deep-seated cancers remains challenging. Herein, to promote antigen presentation, an efficient dual-targeted photodynamic ICD inducer is developed. Due to the enhanced spin-orbit coupling and electron structure modulation, the Cy5-I-CF probe showcases exceptional reactive oxygen species (ROS) generation capacity within cancer cells.
View Article and Find Full Text PDFJ Med Chem
January 2025
College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen 518060, China.
The hypoxic environment of solid tumors significantly diminishes the therapeutic efficacy of oxygen-dependent photodynamic therapy. Developing efficient photosensitizers that operate photoredox catalysis presents a promising strategy to overcome this challenge. Herein, we report the rational design of two rhenium(I) tricarbonyl complexes ( and ) with electron donor-acceptor-donor configuration.
View Article and Find Full Text PDFNanomaterials (Basel)
January 2025
Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27606, USA.
The present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological-elastic integration of ZrTe and NiTe. The anisotropy of Young's modulus, Poisson's ratio, and shear modulus are analyzed using density functional theory with the TB-mBJ approximation. NiTe has higher mechanical property values and greater anisotropy than ZrTe.
View Article and Find Full Text PDFNanoscale
January 2025
Departamento de Física, Universidad Técnica Federico Santa María, Avenida España 1680, Valparaíso, Chile.
We propose and characterize a novel two-dimensional material, 2D-CRO, derived from bulk calcium-based ruthenates (CROs) of the Ruddlesden-Popper family, CaRuO ( = 1 and 2). Using density functional theory, we demonstrate that 2D-CRO maintains structural stability down to the monolayer limit, exhibiting a tight interplay between structural and electronic properties. Notably, 2D-CRO displays altermagnetic behavior, characterized by zero net magnetization and strong spin-dependent phenomena, stabilized through dimensionality reduction.
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