Related Experiment Video
Updated: Mar 13, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band structure engineering in a MoS2/PbI2 van der Waals heterostructure via an external electric field
Yaqiang Ma1, Xu Zhao1, Tianxing Wang1
1College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China. xqdai@htu.cn.
Abstract:
Band structure engineering in a MoS2/PbI2 van der Waals (vdW) heterostructure under an external electric field (Efield) is investigated using density functional theory (DFT). It is demonstrated that the MoS2/PbI2 vdW heterostructure has a type-II heterojunction with a direct bandgap, and thus the lowest energy electron-hole pairs are spatially separated. Meanwhile, the band structure could be effectively modulated under an Efield and the bandgap shows linear variations with the Efield, indicating a giant Stark effect. This gets further support from the band edges of MoS2 and PbI2 in the heterostructure. Moreover, the MoS2/PbI2 vdW heterostructure experiences transitions from type-II to type-I and then to type-II under various Efields. Our calculated results pave the way for experimental research and provide a new perspective for the application of the vdW heterostructure in electronic and optoelectronic devices.
Related Concept Videos
Hybridization of Atomic Orbitals I
Valence Bond Theory
MOSFET: Enhancement Mode
In their basic form, enhancement-mode MOSFETs are typically non-conductive when the gate-source voltage (Vgs) is zero. This default 'off' state means no...
Biasing of P-N Junction
In equilibrium, no external voltage is applied across the p-n junction. The depletion region is formed at the junction interface due to the diffusion of carriers, which leaves behind charged dopants, acceptors on the p-side, and donors on the n-side. These immobile charges create an electric field that prevents further diffusion of carriers. The related energy band...
Structure of Benzene: Molecular Orbital Model
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...

