Tight-binding

Model for
Monolayer
2H-NbSe2
Bryan P. Pagcaliwagan and
Edward Aris D. Fajardo

7th ICMEET 2024, Cebu City

 Biography
• Graduated BS Physics at Mindanao State University – Marawi
(2018)
• Employed as part-time faculty at Agusan del Sur State College
of Agriculture and Technology (A.Y. 2018-2019)
• Graduated MS Physics at Mindanao State University – Marawi
(2022)
• Employed as full-time faculty at Agusan del Sur State College
of Agriculture and Technology (2022-present)

7th ICMEET 2024, Cebu City

 Abstract
In this study we present a three-band tight-binding (TB) model
for monolayer 2H-NbSe2 based on maximally-localised Wannier
functions. This was done by using three prominent orbitals near
the Fermi energy level, which are the orbitals , and of the
Niobium atom. The hopping parameters of the TB model were
fitted from its first-principle (ab-initio) energy bands. It shows
that the TB model considering up to the third-nearest neighbour
interactions accurately describes the energy bands near the
highly-symmetric K point of the first Brillouin zone.

Keywords: Wannier functions, tight-binding, electronic band structure

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Why 2D Materials?

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Monolayer 2H-NbSe2 Structure

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TB Model Derivation

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DFT Electronic Band Structure
of monolayer 2H-NbSe2

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Hopping Energies (in eV)

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TB Hamiltonian

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 Conclusion:
 Therefore, we can utilize this model as an analytical tool for
studying the electronic properties of monolayer 2H-NbSe2 that
concerns within the region in k-space near K. The obtained
parameters (hopping energies) can be used to construct the
Hamiltonian of the system that will give us the band structure of
the three lowest conduction bands.

 The results obtained can be improved by increasing the nearest-

neighbor radius, but this can compromise the simplicity of the
model. Therefore, future researchers must know and decide what
to prioritize, whether accuracy or simplicity as based on their
research objectives.

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 Appendix:
Maximally-localised Wannier Functions

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Appendix:
Hopping Energies

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 Appendix:
VC – Optimization Duration

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 Appendix:
SCF – Duration

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 Appendix:
NSCF – Duration

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Appendix:

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Appendix:

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Appendix:

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Appendix:

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Appendix:

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Thank you

7th ICMEET 2024, Cebu City