Related Experiment Video
Updated: Jun 4, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
A Review of Bandgap Engineering and Prediction in 2D Material Heterostructures: A DFT Perspective
Yoonju Oh1, Seunghyun Song1, Joonho Bae1
1Department of Physics, Gachon University, Seongnum-si 13120, Gyeonggi-do, Republic of Korea.
Abstract:
The advent of two-dimensional (2D) materials and their capacity to form van der Waals (vdW) heterostructures has revolutionized numerous scientific fields, including electronics, optoelectronics, and energy storage. This paper presents a comprehensive investigation of bandgap engineering and band structure prediction in 2D vdW heterostructures utilizing density functional theory (DFT). By combining various 2D materials, such as graphene, hexagonal boron nitride (h-BN), transition metal dichalcogenides, and blue phosphorus, these heterostructures exhibit tailored properties that surpass those of individual components. Bandgap engineering represents an effective approach to addressing the limitations inherent in material properties, thereby providing enhanced functionalities for a range of applications, including transistors, photodetectors, and solar cells. Furthermore, this study discusses the current limitations and challenges associated with bandgap engineering in 2D heterostructures and highlights future prospects aimed at unlocking their full potential for advanced technological applications.
Related Concept Videos
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...
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...
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Fermi Level
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
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...
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...

