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Updated: Dec 26, 2025
13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Electronic properties of bare and functionalized two-dimensional (2D) tellurene structures
Daniel Wines1, Jaron A Kropp1, Gracie Chaney1
1Department of Physics, University of Maryland Baltimore County, Baltimore, MD 21250, USA. ataca@umbc.edu.
Physical Chemistry Chemical Physics : PCCP
|March 14, 2020
Summary
Two-dimensional tellurene sheets show promise for electronics. Functionalization with H, O, or F alters their electronic properties, with some forms suitable for metallic contacts in nanoscale junctions.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) tellurene (Te) structures have been recently synthesized.
- These materials exhibit high carrier mobility and stability, making them promising for electronic, optoelectronic, and energy applications.
Purpose of the Study:
- Investigate the stability and electronic structure of 2D α- and β-tellurene sheets.
- Examine the effects of hydrogen, oxygen, and fluorine functionalization on tellurene properties.
- Include spin-orbit coupling effects in the simulations.
Main Methods:
- Density Functional Theory (DFT) simulations.
- Molecular Dynamics (MD) simulations.
- Inclusion of spin-orbit coupling effects.
Main Results:
- Bare α- and β-Te sheets are stable with band gaps of 0.44 eV and 1.02 eV, respectively.
- Functionalization generally leads to metallic properties, except for hydrogenated β-Te (band gap 1.37 eV).
- H, O, and F destabilize α-Te; F and H cause β-Te to form atomic chains; O transforms β-Te into a Te3O2-like structure.
Conclusions:
- Tellurene monolayers and their functionalized derivatives are suitable for optoelectronic devices.
- Functionalized tellurene can serve as metallic contacts in nanoscale junctions.
- The stability and electronic properties are highly sensitive to functionalization and substrate interactions.
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