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Related Experiment Video

Updated: Jun 20, 2026

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

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Collective Electrostatics and Band Alignment in Janus MoSTe Nanotubes.

Adithya Sadanandan¹, Tyson Karl¹, Rahil Shaik²

¹Department of Physics and Astronomy, University of Kansas, Lawrence, Kansas 66045, United States.

|June 19, 2026

Summary

Janus MoSTe nanotubes create significant electrostatic potential, altering band alignment in heterostructures. This tunability is key for advanced optoelectronic and catalytic applications.

Keywords:

DFT Janus nanotubes band alignment electrostatics quadrupole moment

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Area of Science:

Materials Science
Condensed Matter Physics
Nanotechnology

Background:

One-dimensional (1D) nanostructures, such as nanotubes, offer unique electronic properties.
Janus materials possess distinct properties on opposing surfaces, enabling novel functionalities.
Heterostructures formed from nanotubes are promising for advanced electronic devices.

Purpose of the Study:

To investigate the electrostatic effects of 1D Janus MoSTe nanotubes.
To analyze the impact of these electrostatic effects on nanotube heterostructure band alignment.
To explore the potential of these effects for tuning electronic properties.

Main Methods:

First-principles calculations based on density functional theory (DFT).
Development of an analytical model to quantify electrostatic potential.
Analysis of band edge shifts and band alignment in heterostructures.

Main Results:

Janus MoSTe nanotubes generate a substantial uniform electrostatic potential (>1.3 V) within pores.
This potential is cumulative in double-wall nanotubes.
A band edge shift of ~1.0 eV was observed in inner tubes of double-wall structures, inducing type II band alignment.

Conclusions:

Electrostatic effects in 1D Janus nanotubes significantly influence heterostructure band alignment.
The developed analytical model provides quantitative insight into potential generation.
These findings highlight the potential for engineering electronic properties of nanotube heterostructures for optoelectronics and catalysis.