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Updated: Jul 4, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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一个DFT研究的带隙调在--二烯

Uzair Khan1, M Usman Saeed1, Hosam O Elansary2

  • 1Department of Physics, Abbottabad University of Science and Technology Abbottabad KPK Pakistan yasir.saeed@kaust.edu.sa yasirsaeedphy@aust.edu.pk +(92)-3454041865.

RSC advances
|February 7, 2024
PubMed
概括

用和功能化烯打开了其带隙,增强了其电子和光学性能. 这些修改后的结构显示为半导体和光伏应用中的石墨烯的优质替代品.

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Energy Bands in Solids01:01

Energy Bands in Solids

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

Band Theory

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.
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Semiconductors

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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Fermi Level Dynamics01:12

Fermi Level Dynamics

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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Fermi Level01:18

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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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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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