We address the intrinsic polarization and screening of an external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an approach combining density functional theory and the Wannier function formalism. We show that multilayer graphene is intrinsically polarized due to the crystal field effect, an effect that is often neglected in tight-binding models of twisted bilayer graphene and similar systems. This intrinsic polarization of the order of up to a few tens of millielectronvolts has different out-of-plane alignments in ordered and twisted graphene multilayers, while the in-plane potential modulation is found to be much stronger in twisted systems. We further investigate the dielectric permittivity ε in same multilayer graphene configurations at different electric field strengths. Our findings establish a deep insight into intrinsic and extrinsic polarization in graphene multilayers and provide parameters necessary for building accurate models of these systems.
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http://dx.doi.org/10.1021/acs.nanolett.1c00678 | DOI Listing |
J Phys Chem A
January 2025
Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay UMR 8214, 91405 Orsay, France.
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during atom surface collision. In our previous work [Shi, L.; 2023, 159, 194102], starting from a cell with 24 carbon atoms treated periodically, we have achieved quantum dynamics (QD) simulations with a reduced-dimensional model (15D) and a simulation in full dimensionality (75D).
View Article and Find Full Text PDFSmall
January 2025
Department of Precision Instrument, Tsinghua University, Beijing, 100084, China.
The rapid development of flexible electronics necessitates simplified processes that integrate heterogeneous materials and structures. In this study, laser engraving is combined with electrochemical deposition (ECD) to directly fabricate various micro/nano-structured components and flexible electronic circuits. A theoretical framework and simulation model are developed to design the on-demand ECD on laser induced graphene (LIG), enabling the generation of multi-scale copper (Cu) materials with controllable oxidation states.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
College of Materials and Textile Engineering, Jiaxing University, Jiaxing 314001, China.
Programmable organization of uniform organic/inorganic functional building blocks into large-scale ordered superlattices has attracted considerable attention since the bottom-up self-organization strategy opens up a robust and universal route for designing novel and multifunctional materials with advanced applications in memory storage devices, catalysis, photonic crystals, and biotherapy. Despite making great efforts in the construction of superlattice materials, there still remains a challenge in the preparation of organic/inorganic hybrid superlattices with tunable dimensions and exotic configurations. Here, we report the spontaneous self-organization of polystyrene-tethered gold nanoparticles (AuNPs@PS) into freestanding organic/inorganic hybrid superlattices templated at the diethylene glycol-air interface.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Centre of Climate Studies, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, India.
The immense energy footprint of desalination and brine treatment is a barrier to a green economy. Interfacial evaporation (IE) offers a sustainable approach to water purification by efficient energy conversion. However, conventional evaporators are susceptible to fluctuations in solar radiation and the salinity of handling liquid.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Department of Physics, Changwon National University, Changwon 51140, Republic of Korea.
A mechanically robust flexible transparent conductor with high thermal and chemical stability was fabricated from welded silver nanowire networks (w-Ag-NWs) sandwiched between multilayer graphene (MLG) and polyimide (PI) films. By modifying the gas flow dynamics and surface chemistry of the Cu surface during graphene growth, a highly crystalline and uniform MLG film was obtained on the Cu foil, which was then directly coated on the Ag-NW networks to serve as a barrier material. It was found that the highly crystalline layers in the MLG film compensate for structural defects, thus forming a perfect barrier film to shield Ag NWs from oxidation and sulfurization.
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