A new monolayer AlP₅ is proposed for the detection of carcinogenic heavy metals such as As, Hg and Cd in water. Based on the first-principles calculations, AlP₅ is predicted to be dynamically, mechanically, and thermodynamically stable. AlP₅ is a quasi-direct semiconductor with an indirect/direct band gap of 0.92/0.95 eV, and strain and layer stacking order can be used to tune its band gap. The electronic properties of AlP₅ adsorbed by heavy metals in vacuum and water environments are analyzed to investigate the sensing behaviors. The results indicate that the presence of H₂O molecules increases the adsorption energy of As, Hg and Cd on the surface of AlP₅. The adsorption capacity of AlP₅ for heavy metals in vacuum and water environments is As > Cd > Hg. The significant changes in band structure, charge transfer and density of states (DOS) indicate that AlP₅ exhibits strong interactions for As, Cd and Hg. Therefore, the monolayer AlP₅ is suitable for detecting and adsorbing heavy metals As, Cd and Hg.

提出了一种新的单层 AlP ₅用于检测水中的致癌重金属，例如 As、Hg 和 Cd。基于第一性原理计算，预测AlP ₅是动态、机械和热力学稳定的。AlP ₅是一种准直接半导体，间接/直接带隙为0.92/0.95 eV，应变和层叠顺序可用于调节其带隙。分析了在真空和水环境中吸附重金属的AlP ₅的电子特性，以研究其传感行为。结果表明，H _{2 O分子的存在增加了As、Hg和Cd在AlP 5}表面的吸附能. _{AlP 5}在真空和水环境中对重金属的吸附能力为As > Cd > Hg。能带结构、电荷转移和态密度 (DOS) 的显着变化表明 AlP ₅对 As、Cd 和 Hg 表现出强烈的相互作用。因此，单层AlP ₅适用于检测和吸附重金属As、Cd和Hg。