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Related Concept Videos

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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Band Theory02:35

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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.
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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.
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study.

Kamal Kumar1, Nora H de Leeuw2,3, Jost Adam4,5

  • 1Department of Physics, Applied Science Cluster, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Bidholi via Premnagar, Dehradun, Uttarakhand 248007, India.

Beilstein Journal of Nanotechnology
|November 27, 2024
PubMed
Summary
This summary is machine-generated.

Strain engineering can tune the electronic properties of novel 2D materials like ψ-graphene. This study shows that mechanical strain can open a bandgap in pristine and hydrogenated ψ-graphene, enabling applications in electronics and sensors.

Keywords:
2D materialsDFTdefectsgraphenestrainψ-graphene

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Two-dimensional (2D) materials offer unique properties but their metallic nature limits applications.
  • Strain engineering is a key method to modify electronic properties, including bandgap tuning.
  • ψ-Graphene, a novel 2D carbon allotrope, and its hydrogenated forms (ψ-graphone, ψ-graphane) present distinct electronic characteristics.

Purpose of the Study:

  • Investigate the effect of in-plane and out-of-plane biaxial strain on pristine and hydrogenated ψ-graphene.
  • Determine the strain tolerance and bandgap modulation capabilities of these materials.
  • Explore potential applications based on their strain-engineered electronic properties.

Main Methods:

  • Computational modeling to simulate the application of biaxial strain (in-plane and out-of-plane).
  • Analysis of electronic band structures to observe changes in bandgap under varying strain levels.
  • Characterization of mechanical strain tolerance for different forms of ψ-graphene.

Main Results:

  • Pristine ψ-graphene exhibits a bandgap opening of 200 meV at 14% in-plane strain.
  • ψ-graphone transitions from a zero-bandgap to a semiconducting state at low strain values (+/-1%).
  • ψ-graphane maintains its wide direct bandgap semiconductor nature under applied mechanical strain.

Conclusions:

  • Mechanical strain effectively tunes the electronic properties of ψ-graphene and its hydrogenated derivatives.
  • The distinct responses to strain offer pathways for developing advanced electronic and optoelectronic devices.
  • Pristine and ψ-graphane show significant strain tolerance, suitable for robust sensor and device applications.