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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:
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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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Fermi Level Dynamics01:12

Fermi Level Dynamics

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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.
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Valence Bond Theory02:45

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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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.
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Valence Band Structure Engineering in Graphene Derivatives.

Vladimir V Shnitov1, Maxim K Rabchinskii1, Maria Brzhezinskaya2

  • 1Ioffe Institute, Politekhnicheskaya St. 26, Saint Petersburg, 194021, Russia.

Small (Weinheim an Der Bergstrasse, Germany)
|October 27, 2021
PubMed
Summary

Researchers modified graphene

Keywords:
2D materialsDFT calculationsMoiré materialsband structure engineeringderivatizationelectronic structure

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Area of Science:

  • Nanomaterials Science
  • Condensed Matter Physics
  • Physical Chemistry

Background:

  • Engineering the electronic structure of 2D materials is crucial for advanced technologies.
  • Graphene's unique properties make it a key candidate for next-generation devices.
  • Functionalization is a primary method for tuning graphene's electronic properties.

Purpose of the Study:

  • To investigate the electronic structure modifications in graphene upon derivatization with carboxyl and ketone groups.
  • To understand the origin and nature of localized states introduced into the graphene valence band.
  • To develop a predictive model for the impact of functional groups on graphene's electronic structure.

Main Methods:

  • Core-level spectroscopy techniques were employed for experimental analysis.
  • Density Functional Theory (DFT) modeling was used for theoretical investigation.
  • Projected density of states calculations were performed on functional groups.

Main Results:

  • Localized states were observed in the graphene valence band due to introduced functional groups.
  • Experimental and theoretical methods confirmed the appearance of these localized states.
  • An empirical approach was proposed and validated for predicting the effects of functionalization.

Conclusions:

  • Derivatization with carboxyl and ketone groups introduces localized states into graphene's valence band.
  • The study provides insights into the mechanisms altering the electronic structure of 2D materials.
  • The findings guide band structure engineering of graphene derivatives for tailored applications.