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Band gap engineering in penta-graphene by substitutional doping: first-principles calculations
G R Berdiyorov1, G Dixit, M E Madjet
1Qatar Environment and Energy Research Institute, Hamad bin Khalifa University, Qatar Foundation, Doha, Qatar.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 17, 2016
Summary
Doping penta-graphene (PG) with silicon, boron, and nitrogen tunes its electronic bandgap. Substituent type and position significantly impact bandgap reduction, enabling applications in optoelectronics and photovoltaics.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Graphene allotropes offer unique electronic properties.
- Tuning bandgaps is crucial for semiconductor applications.
- Penta-graphene (PG) is a novel carbon allotrope with potential.
Purpose of the Study:
- Investigate the structural and electronic properties of doped penta-graphene.
- Explore the effect of Si, B, and N substitution on PG's bandgap.
- Determine the influence of dopant location and surface termination on electronic properties.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Analysis of electronic band structure and partial charges.
- Systematic doping and surface functionalization studies.
Main Results:
- Substitutional doping with Si, B, and N reduces the electronic bandgap of PG down to 0.2 eV.
- Bandgap tuning is sensitive to dopant type and its position within the PG structure.
- Surface termination with F or OH groups increases the bandgap and alters charge distribution.
Conclusions:
- Doping provides a viable route to engineer the electronic bandgap of penta-graphene.
- The findings suggest PG's potential for optoelectronic and photovoltaic device applications.
- Computational results are robust across different exchange-correlation functionals.
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