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Defect-Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets
Mehdi Shakourian-Fard1, Hadiseh Heydari1, Ganesh Kamath2
1Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box 97175/569, Iran.
Summary
Defect engineering in hexagonal boron-nitride nanoflakes (h-BNNFs) enhances DNA nucleobase binding and conductivity. Boron vacancies (VB) show stronger binding and faster recovery for DNA biosensors, while nitrogen vacancies (VN) improve electrical conductivity.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional materials offer tunable optoelectronic properties through defect engineering.
- Hexagonal boron-nitride nanoflakes (h-BNNFs) are promising platforms for electronic and sensing applications.
- Understanding defect-induced modifications is crucial for advanced material design.
Purpose of the Study:
- To systematically investigate the adsorption of DNA nucleobases on h-BNNFs with boron (VB) and nitrogen (VN) monovacancies.
- To analyze the impact of these defects on binding strength, reactivity, electrical conductivity, and optoelectronic properties.
- To evaluate the potential of these modified h-BNNFs for DNA biosensing and light-emitting devices.
Main Methods:
- Density Functional Theory (DFT) calculations were employed for systematic analysis.
- Adsorption energies and binding strengths of nucleobases on pristine and defective h-BNNFs were computed.
- Electrostatic potential, electrical conductivity, and optical absorption spectra were calculated.
Main Results:
- Monovacancies significantly enhance nucleobase binding: VB (34 kcal/mol) > VN (9 kcal/mol) > pristine h-BNNF.
- VB sites exhibit higher reactivity due to more negative electrostatic potential, facilitating H-bonding.
- Defects increase electrical conductivity, with VN being more favorable than VB.
- Distinct optical absorption shifts (blueshift for VB, redshift for VN) were observed, linked to binding energies and HOMO-LUMO gaps.
- Monovacant h-BNNF-nucleobase composites absorb visible light (300-800 nm).
Conclusions:
- Defect engineering in h-BNNFs dramatically tunes their interaction with DNA nucleobases.
- VB defects enhance binding and surface recovery, crucial for DNA biosensor development.
- VN defects improve electrical conductivity, while both defect types enable visible light absorption for optoelectronic applications.
