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Single-layer structures of a100- and b010-Gallenene: a tight-binding approach
M Nakhaee1, M Yagmurcukardes2, S A Ketabi3
1Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. mohammad.nakhaee@uantwerpen.be mehmetyagmurcukardes.edu@gmail.com francois.peeters@uantwerpen.be and School of Physics, Damghan University, P.O. Box 36716-41167, Damghan, Iran. saketabi@du.ac.ir.
Physical Chemistry Chemical Physics : PCCP
|July 9, 2019
Summary
This study develops a tight-binding model for two gallium structures, a100- and b010-Gallenene. Results show a100-Gallenene is metallic, while b010-Gallenene nanoribbons are semiconducting.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Gallium (Ga) based materials are gaining interest for electronic applications.
- Understanding the electronic properties of monolayer gallium structures is crucial for novel device design.
Purpose of the Study:
- To construct a tight-binding (TB) model for two distinct crystal structures of monolayer gallium: a100- and b010-Gallenene.
- To investigate the influence of structural compaction on orbital formation and electronic properties.
- To analyze the transmission characteristics of nanoribbons derived from these monolayers.
Main Methods:
- Simplified linear combination of atomic orbitals (LCAO) method.
- Ab initio calculations to derive Hamiltonian and Slater-Koster (SK) integrals.
- Development of TB models using orthogonal and non-orthogonal basis sets.
Main Results:
- The electronic structure of a100-Gallenene is well-described by an orthogonal basis set.
- A non-orthogonal basis set is required for the TB model of b010-Gallenene.
- a100-Gallenene nanoribbons exhibit metallic behavior.
- b010-Gallenene nanoribbons (AC and ZZ orientations) display semiconducting properties with zero transmission.
Conclusions:
- The crystal structure significantly impacts the electronic properties and orbital formation in monolayer gallium.
- Different basis sets are necessary for accurately modeling the TB Hamiltonian of distinct gallium structures.
- Monolayer gallium nanoribbons present tunable electronic properties, with potential for applications in electronic devices.
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