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First-principles study of phenol sensing properties on β-arsenic phosphide monolayers
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  • Published: 02 April 2026

First-principles study of phenol sensing properties on β-arsenic phosphide monolayers

  • M. Vijay Balaji1,
  • R. Chandiramouli1,
  • R. Bhuvaneswari1 &
  • …
  • V. Nagarajan1 

Scientific Reports , Article number:  (2026) Cite this article

We are providing an unedited version of this manuscript to give early access to its findings. Before final publication, the manuscript will undergo further editing. Please note there may be errors present which affect the content, and all legal disclaimers apply.

Subjects

  • Chemistry
  • Materials science

Abstract

For the very first time, we investigate the adsorption properties of β-arsenic phosphide (β-AsP) monolayer towards the phenolic compounds using first-principles calculations. Firstly, the structural and electronic features of the β-AsP monolayer are studied. The band structure, projected density of states, charge transfer, adsorption energy, recovery time, and work function are estimated for the different phenolic compounds, such as phenol, methyl phenol, dimethyl phenol, chlorophenol, and nitrophenol, adsorbed on the β-AsP monolayer. All the compounds are physisorbed on the β-AsP monolayer surface. Especially, the phenol and chlorophenol adsorb significantly, as inferred from the variation in the band gap, work function, and recovery time results. Furthermore, the influence of external biaxial strain on phenol adsorption on the β-AsP monolayers is explored. We suggest that the β-AsP monolayer is a potential candidate for the detection of phenol and chlorophenol.

Data availability

The datasets used and/or analysed during the current study available from the corresponding author on reasonable request.

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Acknowledgements

The authors wish to express their sincere thanks to FIST funding (SR/FST/PS-1/2020/135), DST-SERB funding (CRG/2022/001954), and (SUR/2022/000382) for financial support.

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FIST funding (SR/FST/PS-1/2020/135), DST-SERB funding (CRG/2022/001954), (SUR/2022/000382).

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  1. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India

    M. Vijay Balaji, R. Chandiramouli, R. Bhuvaneswari & V. Nagarajan

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  1. M. Vijay Balaji
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M. Vijay balaji: Data curation; Formal analysis; Investigation; Methodology; Resources; Software; Validation; Visualization; Roles/Writing - original draftR. Chandiramouli: Data curation; Investigation; Funding acquisition; Project administration; Resources; Software; Supervision; Roles/Writing - original draftR. Bhuvaneswari: Formal analysis; Data curation; Investigation; Methodology; Resources; Software; Validation; Writing - review & editingV. Nagarajan: Formal analysis; Investigation; Methodology; Resources; Software; Validation; Visualization; Writing - review & editing.

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Vijay Balaji, M., Chandiramouli, R., Bhuvaneswari, R. et al. First-principles study of phenol sensing properties on β-arsenic phosphide monolayers. Sci Rep (2026). https://doi.org/10.1038/s41598-026-46191-9

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  • Received: 22 January 2026

  • Accepted: 24 March 2026

  • Published: 02 April 2026

  • DOI: https://doi.org/10.1038/s41598-026-46191-9

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Keywords

  • β-Arsenic phosphide
  • Phenol
  • Adsorption
  • Recovery time
  • Chlorophenol
  • Work function
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