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Carbon-Based Band Gap Engineering in the h-BN Analytical Modeling
Mohammad Taghi Ahmadi1,2, Ahmad Razmdideh3, Seyed Saeid Rahimian Koloor4
1Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City 758307, Vietnam.
Materials (Basel, Switzerland)
|February 29, 2020
Summary
Boron carbon nitride (BC2N) nanotubes offer a solution for electronic applications by partially substituting carbon in graphene. This study explores BC2N
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Graphene's lack of a band gap limits its use in electronics.
- Hexagonal boron nitride (h-BN) opens a band gap by replacing carbon with boron and nitrogen.
- Partial substitution offers a tunable approach to create novel electronic materials.
Purpose of the Study:
- Investigate the electronic band structure of BC2N nanotubes.
- Analyze the effect of boron-carbon and nitrogen-carbon atom interactions on the band gap.
- Determine the electronic properties of BC2N for potential electronic device applications.
Main Methods:
- Nearest-neighbor tight-binding model to calculate band dispersion.
- Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) for band structure calculation.
Main Results:
- BC2N nanotubes exhibit enhanced stability due to B-N and C-C bonds.
- Calculations reveal the band dispersion and energy hopping effects.
- The studied BC2N structure is identified as a semimetal with a band gap of 0.167 eV.
Conclusions:
- Partial substitution of carbon with boron and nitrogen in graphene structures creates promising BC2N nanotubes.
- The electronic properties of BC2N, particularly its semimetallic nature and small band gap, are suitable for specific electronic applications.
- Further research into BC2N stoichiometry and structure can optimize its electronic characteristics.
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