First-Principles Investigation of NH3 Adsorption on Two-Dimensional B2N Monolayer: A Highly Sensitive Platform for Ammonia Sensing
DOI:
https://doi.org/10.24036/ptzc8a52Keywords:
NH3 sensing, 2D materials, B2N monolayer, DFT, chemisorptionAbstract
The detection of ammonia (NH3) plays a vital role in environmental surveillance, industrial safety, and medical diagnostics. In this work, we present a first-principles density functional theory (DFT) investigation of ammonia (NH₃) adsorption on a pristine B₂N monolayer. The B₂N monolayer is selected due to its intrinsic moderate band gap, chemical stability, and favorable charge-transfer characteristics—features that overcome key limitations of other 2D materials such as graphene with zero band gap. Our findings indicate that NH₃ chemisorbs onto the B₂N surface with an adsorption energy of –1.38 eV, suggesting a stable yet reversible interaction. Charge density difference analysis reveals a net electron transfer of ∼0.13 e− from NH3 to the B2N substrate, primarily localized at the hydrogen atoms of NH3 and the adjacent boron sites. Local density of states (LDOS) confirms significant orbital hybridization between N (NH3) and B (B2N) near the Fermi level. Importantly, the electronic structure undergoes a transition from direct band gap (0.70 eV) in pristine B2N to indirect band gap (0.74 eV) upon NH3 adsorption a 5.7% modulation that enables measurable conductivity changes. These electronic modulations lead to a substantial change in electrical conductivity, indicating high sensitivity. Notably, the adsorption strength on B₂N is greater than that reported for NH₃ on several 2D systems. These features highlight the B2N monolayer as a highly sensitive response platform for ammonia sensing.
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Copyright (c) 2025 Siti Zulaeahh, Dhika Foresta Putra Pradana, Noval Reza Saputra (Author)
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