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Updated: Jul 12, 2025
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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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Surface functionalization of graphene-like boron arsenide monolayer: a first-principles study
Duy Khanh Nguyen1,2, R Ponce-Pérez3, J Guerrero-Sanchez3
1Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam.
Summary
Hydrogen adsorption transforms non-magnetic boron arsenide (BAs) monolayers into magnetic semiconductors. Oxygen adsorption preserves non-magnetism but slightly reduces the band gap, suggesting tunable 2D material properties.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Graphene-like boron arsenide (BAs) is a 2D material with semiconductor properties.
- Understanding adatom interactions is crucial for designing novel 2D materials.
- The electronic and magnetic properties of BAs monolayers are not fully explored.
Purpose of the Study:
- To investigate the effects of hydrogen (H) and oxygen (O) adsorption on BAs monolayer properties.
- To explore the potential for creating multifunctional 2D materials from BAs.
Main Methods:
- First-principles calculations were employed to simulate H and O adsorption.
- Generalized Gradient Approximation with HSE06 functional was used for electronic structure.
- Adsorption energies and electronic interactions were analyzed for various sites.
Main Results:
- H adsorption at the B-top site induces a magnetic semiconductor state with a 1.00 μB magnetic moment.
- O adsorption at the bridge site preserves non-magnetism and slightly reduces the band gap by 4%.
- Charge transfer occurs from the BAs monolayer to both H and O adatoms.
Conclusions:
- Adsorption of H and O significantly modifies the electronic and magnetic properties of BAs monolayers.
- H adsorption can induce magnetism, creating a novel magnetic semiconductor.
- These findings highlight BAs as a promising platform for developing tunable, multifunctional 2D materials.
