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Quasiparticle Self-Consistent Study of Simple Metals.
Nanomaterials (Basel)
October 2022
Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany.
The GW method is a standard method to calculate the electronic band structure from first principles. It has been applied to a large variety of semiconductors and insulators but less often to metallic systems, in particular, with respect to a self-consistent employment of the method. In this work, we take a look at all-electron quasiparticle self-consistent GW (QSGW) calculations for simple metals (alkali and alkaline earth metals) based on the full-potential linearized augmented-plane-wave approach and compare the results to single-shot (i.
View Article and Find Full Text PDFFormation of moiré interlayer excitons in space and time.
Nature
August 2022
I. Physikalisches Institut, Georg-August-Universität Göttingen, Göttingen, Germany.
Moiré superlattices in atomically thin van der Waals heterostructures hold great promise for extended control of electronic and valleytronic lifetimes, the confinement of excitons in artificial moiré lattices and the formation of exotic quantum phases. Such moiré-induced emergent phenomena are particularly strong for interlayer excitons, where the hole and the electron are localized in different layers of the heterostructure. To exploit the full potential of correlated moiré and exciton physics, a thorough understanding of the ultrafast interlayer exciton formation process and the real-space wavefunction confinement is indispensable.
View Article and Find Full Text PDFcalculation of X-ray and related core-level spectroscopies: Green's function approaches.
Phys Chem Chem Phys
June 2022
University of Washington, Seattle, USA.
X-Ray and related spectroscopies are powerful probes of atomic, vibrational, and electronic structure. In order to unlock the full potential of such experimental techniques, accurate and efficient theoretical and computational approaches are essential. Here we review the status of a variety of first-principles and nearly first principles techniques for X-ray spectroscopies such as X-ray absorption, X-ray emission, and X-ray photoemission, with a focus on Green's function based methods.
View Article and Find Full Text PDFIn-Depth Chemical and Optoelectronic Analysis of Triple-Cation Perovskite Thin Films by Combining XPS Profiling and PL Imaging.
ACS Appl Mater Interfaces
August 2022
Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines, Université Paris-Saclay, CNRS, UMR 8180, 45 avenue des Etats-Unis, 78035 Versailles CEDEX, France.
The investigation of chemical and optoelectronic properties of halide perovskite layers and associated interfaces is crucial to harness the full potential of perovskite solar cells. Depth-profiling photoemission spectroscopy is a primary tool to study the chemical properties of halide perovskite layers at different scales from the surface to the bulk. The technique employs ionic argon beam thinning that provides accurate layer thicknesses.
View Article and Find Full Text PDFCovalent modification of black phosphorus with alkoxy groups to improve the solubility and ambient stability.
Nanoscale
September 2021
School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou 221116, China.
Black phosphorus (BP), a new 2D material as a layered allotrope of phosphorus, has regained attention due to its outstanding semiconductor characteristics. However, the major hurdles of using few-layer BP for applications are its poor solution processability and low ambient stability. Here, we report a covalent modification of BP nanosheets by a chemical reaction with sodium alkoxide.
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