Aldehyde adsorption studies on α‑arsenic phosphorus monolayer – A first-principles investigation

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-04 DOI:10.1016/j.comptc.2025.115162

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

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Abstract

In recent days, researchers concentrate on elemental monolayer materials owing to their superior stability, sensitivity, and selectivity towards air contaminants. Besides, one example of two-dimensional (2D) material is the α‑arsenic phosphorus monolayer (α-AsP) which resembles black phosphorene and find its use in gas sensors and electronic devices owing to its extremely high carrier mobility. In the current work, we deployed stable α-AsP as a base material for the detection of formaldehyde and acetaldehyde. Initially, the stability and the electronic properties of the bare α-AsP are confirmed based on formation energy, ab initio molecular dynamics, phonon band structure, band structure, and PDOS (projected density of states) map. The band gap of α-AsP is computed to be 2.042 eV. Furthermore, the interaction of formaldehyde and acetaldehyde on α-AsP is examined based on band gap, charge transfer, and adsorption energy. The adsorption energies are observed in the scope of −0.277 eV to −0.497 eV, which falls in the physisorption regime. In addition, the adsorption and desorption behaviour of formaldehyde and acetaldehyde can be tailored by applying external strain. Thus, based on the results, we suggest that the α-AsP monolayer is a suitable material for sensing the formaldehyde and acetaldehyde.

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α -砷磷单分子膜上醛吸附的第一性原理研究

近年来，由于元素单层材料具有优越的稳定性，敏感性和对空气污染物的选择性，研究人员专注于这些材料。此外，二维（2D）材料的一个例子是α-砷磷单层（α- asp），它类似于黑色磷烯，由于其极高的载流子迁移率，在气体传感器和电子设备中得到了应用。在目前的工作中，我们部署了稳定的α-AsP作为检测甲醛和乙醛的基础材料。首先，根据形成能、从头算分子动力学、声子能带结构、能带结构和PDOS（投影态密度）图，确定了裸α-AsP的稳定性和电子性质。α-AsP的带隙为2.042 eV。此外，从带隙、电荷转移和吸附能等方面考察了甲醛和乙醛对α-AsP的相互作用。吸附能在- 0.277 ~ - 0.497 eV范围内，属于物理吸附区。此外，甲醛和乙醛的吸附和解吸行为可以通过施加外部应变来定制。因此，基于这些结果，我们认为α-AsP单层膜是一种适合用于检测甲醛和乙醛的材料。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.