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ARTICLE

DFT Insights into the Detection of NH₃, AsH₃, PH₃, CO₂, and CH₄ Gases with Pristine and Monovacancy Phosphorene Sheets

Naresh Kumar¹, Anuj Kumar^1,*, Abhishek K. Mishra^2,*

1 Department of Physics, Chaudhary Charan Singh University (CCS), Meerut, 250004, India
2 Applied Science Cluster, Department of Physics, School of Advanced Engineering, University of Petroleum and Energy Studies (UPES), Dehradun, 248007, India

* Corresponding Authors: Anuj Kumar. Email: ; Abhishek K. Mishra. Email:

Computers, Materials & Continua 2026, 87(1), 16 https://doi.org/10.32604/cmc.2025.074430

Received 11 October 2025; Accepted 16 December 2025; Issue published 10 February 2026

Abstract

Density functional theory (DFT) calculations were employed to investigate the adsorption behavior of NH₃, AsH₃, PH₃, CO₂, and CH₄ molecules on both pristine and mono-vacancy phosphorene sheets. The pristine phosphorene surface shows weak physisorption with all the gas molecules, inducing only minor changes in its structural and electronic properties. However, the introduction of mono-vacancies significantly enhances the interaction strength with NH₃, PH₃, CO₂, and CH₄. These variations are attributed to substantial charge redistribution and orbital hybridization in the presence of defects. The defective phosphorene sheet also exhibits enhanced adsorption energies, along with favorable sensitivity and recovery characteristics, highlighting its potential as a promising gas sensor for NH₃, AsH₃, PH₃, CO₂, and CH₄ at ambient conditions.

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Keywords

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Supplementary Material

Supplementary Material File

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