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Volume 18, Issue 2
  • ISSN: 2666-1454
  • E-ISSN: 2666-1462

Abstract

Background

Two-dimensional (2D) nanosheets have been widely explored for sensing toxic gases by investigating structural and electronic properties. However, the optical investigation could be an alternative approach to address the sensing capability of the nanosheets. In the present work, the electronic and optical investigation is performed using density functional theory (DFT) to find out the sensitivity of boron-nitride nanosheet (BNNS) towards NH and NO gas molecules. Electronic investigation suggests a weak binding of NH and NO with the 2D sheet, with appreciable changes in the BNNS electronic density of state (DOS) on NO interaction. NH interaction could not affect the BNNS DOS except for lowering of band dispersion graph across the Fermi level. NO interaction brings a noticeable change in spectra, primarily red-shift. Based on this information, tuning is also observed in different optical descriptors, ., dielectric constant, refractive index, and extinction coefficient of NO interacted BNNS. All these findings advocate sensitivity toward the gas molecule of the 2D sheet could be realized from the optical frame.

Objective

Finding NH and NO affinity of Boron-Nitride Nanosheet Through Optical Spectrum: A DFT Study.

Methods

The calculations are performed in the framework of density functional theory (DFT) using Troullier Martins’s norm-conserving pseudo-potential.

Results

The NO interacted BNNS shows the optical spectra get red-shifted, and the primary reason is the available NO molecular state below the fermi level as shown in PDOS analysis.

Conclusion

The present investigation predicted an almost similar ε spectra pattern of BNNS and NH-BNNS except in shallow region 7 eV-10 eV; a weak absorption band appeared in this region after NH absorption. The main concern for this deviation is the electronic transitions taken from the valance N-p-state of NH to the conduction band (primarily π* in nature) of BNNS.

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2023-07-13
2025-04-23

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Theoretical Investigation of NH3 and NO2 Affinity Towards Boron-nitride Nanosheet: A Dft Study
Current Materials Science 18, 190 (2025); https://doi.org/10.2174/2666145416666230512115255
/content/journals/cms/10.2174/2666145416666230512115255
/content/journals/cms/10.2174/2666145416666230512115255
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  • Article Type:     Research Article
Keyword(s): charge analysis; Density functional theory; extinction coefficient; nanosheet; optical properties; partial density of states

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