Highly Efficient Blue‐Emitting CsPbBr3 Perovskite Nanocrystals through Neodymium Do**
Abstract Colloidal CsPbX3 (X= Br, Cl, and I) perovskite nanocrystals exhibit tunable
bandgaps over the entire visible spectrum and high photoluminescence quantum yields in …
bandgaps over the entire visible spectrum and high photoluminescence quantum yields in …
Flatband λ-Ti3O5 towards extraordinary solar steam generation
Solar steam interfacial evaporation represents a promising strategy for seawater
desalination and wastewater purification owing to its environmentally friendly character,–. To …
desalination and wastewater purification owing to its environmentally friendly character,–. To …
[HTML][HTML] Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …
of codes for calculating the electronic structure and related properties of materials from first …
General applications of density functional theory in photocatalysis
S Du, F Zhang - Chinese Journal of Catalysis, 2024 - Elsevier
The conversion of solar energy to chemical energies by virtue of semiconductor
photocatalysis has shown great significance in sustaining future energy demands, and have …
photocatalysis has shown great significance in sustaining future energy demands, and have …
Ab initio quantum-mechanical predictions of semiconducting photocathode materials
Ab initio Quantum-Mechanical methods are well-established tools for material
characterization and discovery in many technological areas. Recently, state-of-the-art …
characterization and discovery in many technological areas. Recently, state-of-the-art …
Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag 2 Se with ultrafast carrier mobility: a first-principles study
It has been hypothesized that a thermodynamically feasible Ag2Se monolayer could be a
potential candidate for photocatalytic water splitting. However, the present electronic …
potential candidate for photocatalytic water splitting. However, the present electronic …
Parametrization of for noncollinear magnetic configurations: Multipolar magnetism in
To explore the formation of noncollinear magnetic configurations in materials with strongly
correlated electrons, we derive a noncollinear LSDA+ U model involving only one parameter …
correlated electrons, we derive a noncollinear LSDA+ U model involving only one parameter …
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid
functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened …
functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened …
Strain-Induced SiP–PtS2 Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion
Earth-abundant silicon-, phosphorus-, and sulfur-related compounds are crucial for
optoelectronic application. Specifically, experimentally proven monolayer SiP has attracted …
optoelectronic application. Specifically, experimentally proven monolayer SiP has attracted …
Constructing trifunctional MoTe 2/As van der Waals heterostructures for versatile energy applications
With the rapid development of materials applications, the limitation of a single layer material
has become more apparent and its intrinsic properties can no longer satisfy the growing …
has become more apparent and its intrinsic properties can no longer satisfy the growing …