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Related Concept Videos

Band Theory02:35

Band Theory

15.1K
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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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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Theory of Metallic Conduction01:17

Theory of Metallic Conduction

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The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
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Electrical Conductivity01:13

Electrical Conductivity

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In perfect conductors, the electric field inside is always zero due to the abundance of free electrons, which nullify any field by flowing. As a result, any residual charge resides on the surface.
In a practical conductor, an applied electric field may be sustained, causing a flow of electrons, which produce a current. The differential form of the current, the current density, is related to the electric field.
More generally, it is related to the force per unit charge, which involves the...
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Fermi Level Dynamics01:12

Fermi Level Dynamics

245
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.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
245
Types of Semiconductors01:20

Types of Semiconductors

591
Intrinsic semiconductors are highly pure materials with no impurities. At absolute zero, these semiconductors behave as perfect insulators because all the valence electrons are bound, and the conduction band is empty, disallowing electrical conduction. The Fermi level is a concept used to describe the probability of occupancy of energy levels by electrons at thermal equilibrium. In intrinsic semiconductors, the Fermi level is positioned at the midpoint of the energy gap at absolute zero. When...
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Updated: Jun 30, 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

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Predicting two-dimensional semiconductors using conductivity effective mass.

Wenjun Zhang1, Zhikun Yao1, Lee A Burton2

  • 1International Centre for Quantum and Molecular Structures, Department of Physics, Shanghai University, Shanghai 200444, China.

Physical Chemistry Chemical Physics : PCCP
|March 21, 2024
PubMed
Summary
This summary is machine-generated.

This study explores the link between conductivity effective mass and exfoliation energy in materials. A discovered relationship aids in predicting and isolating new two-dimensional materials, streamlining future research.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Predicting the properties of two-dimensional (2D) materials is crucial for technological advancements.
  • Understanding the relationship between electronic properties and mechanical stability is key for material discovery.
  • Automated methods for screening large material databases can accelerate the identification of novel materials.

Purpose of the Study:

  • To investigate the correlation between conductivity effective mass and exfoliation energy.
  • To assess if electron band structure sampling can predict the existence and exfoliation of 2D materials.
  • To identify novel 2D materials using computational screening.

Main Methods:

  • Screened 22,976 materials from the Materials Project database for thermodynamic stability.
  • Identified 1000 materials with the highest standard deviation for p-type and n-type conductivity effective mass tensors.
  • Calculated exfoliation energies for selected materials and analyzed correlations.

Main Results:

  • A significant relationship was found between conductivity effective mass and exfoliation energy.
  • This correlation can predict the ease of separating chemically bonded layers.
  • A previously unconsidered two-dimensional material was identified.

Conclusions:

  • The established relationship between effective mass and exfoliation energy offers a new pathway for 2D material discovery.
  • Computational screening of electron band structures can effectively predict exfoliatability.
  • This approach can streamline the discovery and modeling of future two-dimensional materials.