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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
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Strain-Work Function Relationship in Single-Crystal Tetracene.

Zhuoran Zhang1, Guichuan Yu2,3, Javier Garcia-Barriocanal2

  • 1Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, Minnesota 55455, United States.

ACS Applied Materials & Interfaces
|August 19, 2020
PubMed
Summary
This summary is machine-generated.

Mechanical strain significantly alters the work function of organic semiconductors like tetracene. This finding is crucial for developing robust electronic devices and understanding charge trapping mechanisms.

Keywords:
X-ray diffractionorganic semiconductorsscanning Kelvin probe microscopysingle crystalstrainwork function

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Area of Science:

  • Materials Science
  • Organic Electronics
  • Solid State Physics

Background:

  • Strain effects are critical for organic semiconductor performance in devices and sensors.
  • Understanding charge trapping mechanisms requires knowledge of strain impacts.
  • Previous work established strain-work function relationships in rubrene.

Purpose of the Study:

  • To investigate the strain-work function relationship in tetracene, a benchmark organic semiconductor.
  • To provide a second example of strain effects in organic semiconductors.
  • To explore the impact of strain on the electrical properties of van der Waals bonded crystalline organic semiconductors.

Main Methods:

  • Laminating tetracene crystals onto substrates with different thermal expansion coefficients.
  • Inducing mechanical strain by temperature variation.
  • Measuring strain using grazing incidence X-ray diffraction.
  • Recording work function shifts with scanning Kelvin probe microscopy (SKPM).

Main Results:

  • Work function of tetracene directly correlated with applied mechanical strain.
  • A tensile strain of 0.1% increased the work function by ~100 meV.
  • A compressive strain of -0.1% decreased the work function by ~100 meV.

Conclusions:

  • Strain has a significant and general impact on the electrical properties of crystalline organic semiconductors.
  • Heterogeneous strains in thin films may be a primary cause of electronic disorder.
  • This study supports the hypothesis that strain influences charge trapping and device performance.