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Related Concept Videos

Energy Bands in Solids01:01

Energy Bands in Solids

824
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
824
Fermi Level Dynamics01:12

Fermi Level Dynamics

241
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
241
Fermi Level01:18

Fermi Level

567
The Fermi-Dirac function is represented by an S-shaped curve indicating the probability of an energy state being occupied by an electron at a given temperature. The Fermi level is the energy level at which there is a fifty percent chance of finding an electron, and it is positioned between the lower-energy valence band and the higher-energy conduction band.
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
567
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

40.4K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
40.4K
Band Theory02:35

Band Theory

15.1K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
15.1K
Semiconductors01:22

Semiconductors

684
There is variation in the electrical conductivity of materials - metals, semiconductors, and insulators that are showcased with the help of the energy band diagrams.
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...
684

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Related Experiment Video

Updated: Jun 24, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria.

Xingfan Zhang1, Christopher Blackman2, Robert G Palgrave2

  • 1Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, London WC1H 0AJ, U.K.

Journal of the American Chemical Society
|June 5, 2024
PubMed
Summary

Environmental conditions dynamically alter ceria

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Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Absolute band edge positions and work function (Φ) are crucial for metal oxide performance in electronics and photocatalysis.
  • Experimental measurements of these properties exhibit variations, with underlying mechanisms poorly understood.
  • Ceria (CeO2) is a key material with high oxygen storage capacity, making its electronic properties vital.

Purpose of the Study:

  • To investigate environmental modifications of ceria's ionization potential (IP) and work function (Φ).
  • To elucidate the influence of oxygen stoichiometry, surface species, and impurities on ceria's electronic properties.
  • To rationalize energy level shifts using theoretical and experimental approaches.

Main Methods:

  • Combined theoretical and experimental techniques.
  • Hybrid quantum mechanical/molecular mechanical (QM/MM) embedded-cluster calculations.
  • Periodic density functional theory (DFT) with interatomic-potential-based electrostatic analyses.

Main Results:

  • Oxygen deficiency decreases ceria's IP and Φ, sensitive to defect distributions.
  • Oxygen-rich conditions elevate IP and Φ due to surface peroxide formation.
  • Surface adsorbates and impurities further increase variability in realistic conditions.

Conclusions:

  • On-site electrostatic potentials critically determine absolute energy levels in metal oxides.
  • Ceria's band edges dynamically evolve under catalytic conditions.
  • Understanding these environmental effects is key for optimizing ceria-based devices.