We ascertained the structural stability of zipper phosphorene nanosheet (zP-NS) and studied the adsorption behaviour of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) on zP-NS based on first-principles calculation. Considerably, zP-NS reveal a semiconducting character with band gap of 1.35 eV. Especially, four distinct favourable adsorption positions including bridge-, hollow-, top- and valley-site of FD and AD vapours on zP-NS were investigated. Furthermore, the calculated binding-energy of prominent adsorption sites are observed to be in the scope of −0.143 eV to −0.411 eV advocating physisorption nature of the interaction of chief aldehydes on zP-NS. The overall outcomes recommend that zP-NS can be persuasively utilised as a chemical sensor for monitoring FD and AD molecules in indoor air environment.

我们确定了拉链磷烯纳米片（zP-NS）的结构稳定性，并基于第一性原理计算研究了包括甲醛（FD）和乙醛（AD）在内的有毒醛类化合物在 zP-NS 上的吸附行为。值得注意的是，zP-NS 显示出带隙为 1.35 eV 的半导体特性。特别是，研究了 FD 和 AD 蒸气在 zP-NS 上的四个不同的有利吸附位置，包括桥位、空心位、顶部位和谷位。此外，观察到主要吸附位点的计算结合能在 -0.143 eV 到 -0.411 eV 的范围内，这表明 zP-NS 上主要醛相互作用的物理吸附性质。总体结果表明，zP-NS 可以作为一种化学传感器用于监测室内空气环境中的 FD 和 AD 分子。