Electronic structure as a research area focuses on the quantum-mechanical description of electrons in atoms, molecules, solids, and nanostructures, and on how this governs their structural, spectroscopic, and transport properties. It encompasses the development and application of theoretical methods such as density functional theory, wavefunction-based quantum chemistry, many-body perturbation theory, and quantum Monte Carlo to compute energies, charge densities, band structures, and excited states. The field underpins predictive materials design, catalysis, electronic and photonic device engineering, and strongly correlated systems research by linking microscopic electron behavior to macroscopic observables and emergent phenomena.
Whether or not a solid can emit light, for instance as a light-emitting diode (LED), depends on the energy levels of the electrons in its crystalline lattice. An international team of researchers led by University of Oldenburg ...
Nanophysics
Jun 27, 2022
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Magic-angle twisted bilayer graphene (MATBG) is a graphene-based material with a unique structure, consisting of two graphene sheets layered on top of each other with a misalignment of approximately 1.1°. This unique structure ...
For single-atom catalysts (SACs), the catalyst supports are not only anchors for single atoms, but also modulators for geometric and electronic structures, which has an important impact on the catalytic performance. Selecting ...
Nanomaterials
Apr 20, 2022
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Physicists from MIPT and Skoltech have found a way to modify and purposely tune the electronic properties of carbon nanotubes to meet the requirements of novel electronic devices. The paper is published in Carbon.
Nanophysics
Feb 10, 2022
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129
It plays a fundamental role in human existence and is a major component of our universe, yet there are still things we don't understand about water. To address the knowledge gaps, a collaborative team of Institute of Industrial ...
Nanophysics
Jan 6, 2022
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Bulk photovoltaic effect (BPVE) is widely used in generating electricity. As a process of energy transference from photons to electrons and of voltage formation within ferroelectric material, BPVE acts like a dam, raising ...
Nanomaterials
Oct 20, 2021
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103
Different from the narrow band emission based on free excitons in lead-perovskite nanocrystals (NCs), the low electronic dimensionality in lead-free double perovskite NCs can lead to self-trapped excitons (STEs), generating ...
Nanomaterials
Oct 18, 2021
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107
Like ripples in a pond, electrons travel like waves through materials, and when they collide and interact, they can give rise to new and interesting patterns.
Nanophysics
Sep 13, 2021
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Owing to high quantum yields, large absorption cross-section, excellent carrier transport performance and narrow-band emission, inorganic lead-halide perovskite semiconductors have received increasing attention for their ...
Nanomaterials
Aug 30, 2021
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99
Materials scientists can now shuffle layered compounds together, much like combining two different decks of cards. The technique, recently discovered by a team of researchers at the U.S. Department of Energy's Ames Laboratory, ...
Nanophysics
Jul 20, 2021
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