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Related Concept Videos

Band Theory02:35

Band Theory

15.0K
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,...
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Energy Bands in Solids01:01

Energy Bands in Solids

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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...
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Semiconductors01:22

Semiconductors

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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...
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Fermi Level01:18

Fermi Level

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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,...
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Colors and Magnetism03:02

Colors and Magnetism

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Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
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Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Fabrication of Schottky Diodes on Zn-polar BeMgZnO/ZnO Heterostructure Grown by Plasma-assisted Molecular Beam Epitaxy
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High-Temperature Polymorphism and Band-Gap Evolution in BaZrS3.

Ankit Jaiswal1,2, Konstantin A Sakharov1, Yulia Lekina3

  • 1School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore.

Inorganic Chemistry
|December 9, 2024
PubMed
Summary
This summary is machine-generated.

Barium zirconium trisulfide (BZS) exhibits reversible high-temperature phase transitions, forming three distinct polymorphs with varying optoelectronic properties. Understanding these BZS polymorphs is key to developing advanced photovoltaic and LED materials.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Crystallography

Background:

  • Barium zirconium trisulfide (BZS) is a 3D perovskite with potential in optoelectronics.
  • Conventionally, BZS is known in the orthorhombic Pnma symmetry.
  • High-temperature behavior and polymorphism of BZS were not fully understood.

Purpose of the Study:

  • To investigate the high-temperature polymorphs of BZS.
  • To characterize the structural and optoelectronic properties of these polymorphs.
  • To understand the reversibility of BZS polymorphic transitions.

Main Methods:

  • Synchrotron X-ray diffraction
  • Thermal analysis (Differential Scanning Calorimetry)
  • Raman and absorption spectroscopy

Main Results:

  • Three high-temperature polymorphs (II, III, IV) of BZS were identified with distinct stability ranges up to 700 °C.
  • Phase transitions were accompanied by exothermic events.
  • Direct band gap varied inversely with temperature for each polymorph (1.52–1.84 eV).

Conclusions:

  • Polymorphic changes up to 600 °C were reversible upon cooling.
  • This study provides a foundation for tuning BZS optoelectronic properties.
  • Understanding BZS polymorphism enables the development of enhanced PV and LED materials.