Related Experiment Video
Updated: Feb 25, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly
Prashant Singh1, Manoj K Harbola2, Duane D Johnson1,3
1Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, Iowa 50011-3020, United States of America.
None:
This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride ([Formula: see text] [Formula: see text]) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of [Formula: see text] [Formula: see text] polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ∼10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.
Related Concept Videos
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Semiconductors
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...
Energy Bands in Solids
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...
Biasing of Metal-Semiconductor Junctions
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...
Metal-Semiconductor Junctions
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
Fermi Level Dynamics
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...

