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Related Experiment Video

Updated: Sep 30, 2025

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

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

Published on: October 12, 2019

Type-II Band Alignment and Tunable Optical Absorption in MoSSe/InS van der Waals Heterostructure.

X B Yuan¹, Y H Guo¹, J L Wang¹

¹School of Physics and Electronics, Shandong Normal University, Jinan, China.

Frontiers in Chemistry

|March 11, 2022

Summary

This summary is machine-generated.

This study reveals that MoSSe/InS van der Waals heterostructures (vdWHs) are indirect band gap semiconductors with tunable optical properties. These vdWHs show enhanced optical absorption, suggesting potential for optoelectronic devices.

Keywords:

band edge position biaxial strain first principles calculations optical absorption van der waals heterostructure

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Last Updated: Sep 30, 2025

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

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Published on: October 12, 2019

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Area of Science:

Condensed Matter Physics
Materials Science

Background:

Two-dimensional materials like Molybdenum Diselenide-Sulfide (MoSSe) and Indium Sulfide (InS) are promising for electronic applications.
Van der Waals heterostructures (vdWHs) offer tunable properties by stacking different 2D materials.

Purpose of the Study:

Investigate the electronic structure, effective mass, and optical properties of MoSSe/InS vdWHs.
Determine the band alignment and band gap characteristics.
Explore the impact of biaxial strain on these properties.

Main Methods:

Utilized first-principles calculations to model the MoSSe/InS vdWH.
Analyzed electronic band structure and density of states.
Calculated optical absorption spectra.

Main Results:

MoSSe/InS vdWH exhibits an indirect band gap semiconductor nature.
Type-II band alignment observed, with electrons in InS and holes in MoSSe.
Tunable band edge positions, band gap, and optical absorption under biaxial strain.
Significantly improved optical absorption in visible and ultraviolet regions compared to individual monolayers.

Conclusions:

MoSSe/InS vdWH possesses advantageous electronic and optical properties.
Strain engineering offers a method to tailor its optoelectronic performance.
The material shows considerable potential for applications in next-generation optoelectronic devices.