ArticleJournal of molecular modeling2025
Sensing attributes of ethylbenzene and methyl ethyl ketone vapours using novel β-arsenic nitride nanosheets based on first-principles study.
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Abstract
contextIn this research study, we employed a novel group VA-VA two-dimensional material β-arsenic nitride (β-AsN) nanosheet to explore the adsorption behavior of ethylbenzene and methyl ethyl ketone using the density functional theory (DFT) method. Initially, the structural stability of the β-AsN is validated by formation energy and phonon band spectrum. With the influence of band structure and projected density of states (PDOS) spectrum, we investigated the electronic characteristics of β-AsN monolayer. The computed energy gap value of β-AsN is 3.427 eV, which shows its semiconducting nature, and it can be utilized for numerous applications, viz., chemical sensors, bio-sensors, and optoelectronic devices. Using the most significant factors, namely relative band gap variation, Mulliken charge transfer, and adsorption energy, the adsorption behavior of ethylbenzene and methyl ethyl ketone on β-AsN is studied. The adsorption energy range is observed to be (- 0.134 eV to - 0.820 eV), which confirms that a weak van der Waals force acts between the base material and pollutants. The overall outcomes claimed that the β-AsN can be efficiently utilized for detecting both ethylbenzene and methyl ethyl ketone molecules in the common air environment.
methodsThe electronic and structural properties of β-AsN monolayer are calculated using the Quantum ATK package. We used a hybrid generalized gradient approximation (GGA) level of theory and Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional during the calculation. Also, methyl ethyl ketone and ethylbenzene adsorption on β-AsN monolayer is analyzed using the DFT calculations by employing the empirical dispersion correction of Grimme (DFT-D3) owing to weak van der Waals interactions.
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