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Structural and electronic properties of double wall MoSTe nanotubes
Zhenyun Lan1,2, Theresa Isabelle Manguerra Kapunan1, Tejs Vegge1
1Department of Energy Conversion and Storage, Technical University of Denmark, Anker Engelundsvej 411, Kgs. Lyngby DK-2800, Denmark. zhenlan@dtu.dk.
Physical Chemistry Chemical Physics : PCCP
|August 11, 2023
Summary
Double-wall Janus nanotubes made of Molybdenum Diselenide and Tellurium (MoSTe) exhibit metallic properties due to band gap closure. This makes them promising for electrochemical applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Janus nanotubes, derived from rolled-up asymmetric dichalcogenide monolayers, possess unique properties.
- Research has primarily focused on single-wall (SW) Janus nanotubes.
Purpose of the Study:
- To investigate the structural and electronic properties of double-wall (DW) MoSTe nanotubes.
- To understand the factors influencing band gap tuning in these nanostructures.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Structural stability and electronic band structures were analyzed.
- Comparison between SW and DW MoSTe nanotubes was performed.
Main Results:
- The most stable DW MoSTe nanotube configuration was identified.
- Intra-wall interactions in DW tubes influence inner diameter compared to SW tubes.
- Nanotube curvature and strain are key factors for band gap tuning.
- DW MoSTe nanotubes exhibit band gap closure, displaying metallic-like behavior.
Conclusions:
- DW MoSTe nanotubes possess distinct structural and electronic properties compared to SW counterparts.
- The metallic behavior of DW MoSTe nanotubes suggests potential for electrochemical applications.
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