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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
Boron nitride nanoribbons become metallic
Alejandro Lopez-Bezanilla1, Jingsong Huang, Humberto Terrones
1Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, Tennessee 37831-6493, United States. alm@ornl.gov
Nano Letters
|July 9, 2011
Summary
Oxygen and sulfur functionalization transforms boron nitride nanoribbons. Functionalized nanoribbons exhibit metallic or semiconducting properties, paving the way for novel electronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Zigzag boron nitride nanoribbons (zBNNRs) are typically semiconducting and nonmagnetic.
- Functionalization offers a route to tune the electronic and magnetic properties of nanoribbons.
Purpose of the Study:
- To investigate the electronic structures and magnetic properties of O- and S-functionalized zBNNRs.
- To explore the impact of edge and in-center functionalization on zBNNR properties.
- To identify potential applications in electronic devices.
Main Methods:
- Standard spin-polarized density functional theory (DFT) calculations.
- Analysis of electronic band structures and magnetic ground states.
- Examination of atomic and electronic structures.
Main Results:
- O-terminated zBNNRs exhibit ferrimagnetic ground states and metallicity.
- S-terminated zBNNRs are nonmagnetic but metallic, showing unique Peierls-like distortions.
- In-center O or S functionalization leads to semiconducting behavior.
- The p orbitals of O and S atoms are crucial in mediating electronic properties.
Conclusions:
- O and S functionalization significantly alters the electronic and magnetic characteristics of zBNNRs.
- Functionalized zBNNRs display tunable metallic and semiconducting properties.
- These findings suggest potential for O- and S-functionalized zBNNRs in advanced electronic devices.
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