Results 91 to 100 of about 176,963 (294)
Exciton Binding Energy Modulation in 2D Perovskites: A Phenomenological Keldysh Framework
Advanced Functional Materials, EarlyView.The intrinsic screening effects are successfully decoupled from structural distortion by rigorously designing a series of 2D perovskites. This enabled us to demonstrate how the dielectric environment modulates the quasiparticle bandgap and exciton binding energy.
Kitae Kim +15 more
wiley +1 more source
A General Pythonic Framework for DFT-in-DFT and WF-in-DFT Embedding
High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly accurate electronic structure methods ...
Gabriel Bramley +4 more
openaire +1 more source
Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation
Advanced Functional Materials, EarlyView.A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah +9 more
wiley +1 more source
Predicting band gaps and band-edge positions of oxide perovskites using DFT and machine learning [PDF]
, 2020 Wei Li +6 more
openalex +1 more source
Advanced Functional Materials, EarlyView.Topological van der Waals contacts represent a new class of electrodes for 2D semiconductors, enabling precise control of the Schottky barrier height (SBH) and contact resistance (RC) through interlayer distance and orbital hybridization engineering. In Se‐based transition metal dichalcogenides, these contacts achieve an ultralow SBH of 7 meV, RC of 0.
Soheil Ghods +15 more
wiley +1 more source
Advanced Functional Materials, EarlyView.By tuning the pore size of mesoporous N‐doped carbon (MPNC) nanospheres as support material for molybdenum sulfide, the electrochemical activity of the composite material for the hydrogen evolution reaction can be optimized. An ideal MPNC pore size of 60 nm allows a high number of molybdenum sulfide active sites while maintaining efficient proton and ...
Niklas Ortlieb +3 more
wiley +1 more source
Fundamental Variable and Density Representation in Multistate DFT for Excited States
, 2022 Yangyi Lu, Jiali Gao
openalex +2 more sources
Structure–Transport–Ion Retention Coupling for Enhanced Nonvolatile Artificial Synapses
Advanced Functional Materials, EarlyView.Nitrogen incorporation into the conjugated backbone of donor–acceptor polymers enables efficient charge transfer and deep ion embedding in organic electrochemical synaptic transistors (OESTs). This molecular‐level design enhances non‐volatile synaptic properties, providing a new strategy for developing high‐performance and reliable neuromorphic devices.
Donghwa Lee +5 more
wiley +1 more source
Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study
Main Group Metal Chemistry, 2019 Density functional theory (DFT) studies at B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) level were performed to evaluate adsorption interactions between ethylene oxide (EO) molecule, and pristine and transition metals (TM) (i.e., Sc, Ti, V, Cr, Mn,
Afshari Tooba, Mohsennia Mohsen
doaj +1 more source
Intermixing‐Driven Growth of Highly Oriented Indium Phosphide on Black Phosphorus
Advanced Functional Materials, EarlyView.This study demonstrates controlled intermixing and compound formation at the In/black phosphorus (BP) interface, leading to highly oriented InP formation. Comprehensive structural and electrical analyses reveal tunable bandgap behavior governed by competing BP thinning and charge‐transfer effects, underscoring the critical role of interfacial compound ...
Tae Keun Yun +6 more
wiley +1 more source