Carbon and its analogous nanomaterials are beneficial for toxic gas sensors since they are used to increase the electrochemically active surface region and improve the transmission of electrons. The present article addresses a detailed investigation on the potential of the monolayer PC₃ compound as a possible sensor material for environmentally toxic nitrogen-containing gases (NCGs), namely NH₃, NO, and NO₂. The entire work is carried out under the frameworks of density functional theory, ab-initio molecular dynamics simulations, and non-equilibrium Green's function approaches. The monolayer-gas interactions are studied with the van der Waals dispersion correction. The stability of pristine monolayer PC₃ is confirmed through dynamical, mechanical, and thermal analyses. The mobility and relaxation time of 2D PC₃ sensor material with NCGs are obtained in the range of 10¹–10⁴ cm² V⁻¹ s⁻¹ and 10¹–10³ fs for armchair and zigzag directions, respectively. Out of six possible adsorption sites for toxic gases on the PC₃ surface, the most prominent site is identified with the highest adsorption energy for all the NCGs. Considering the most stable configuration site of the NCGs, we have obtained relevant electronic properties by utilizing the band unfolding technique. The considerable adsorption energies are obtained for NO and NO₂ compared to NH₃. Although physisorption is observed for all the NCGs on the PC₃ surface, NO₂ is found to convert into NO and O at 5.05 ps (at 300 K) under molecular dynamics simulation. The maximum charge transfer (0.31e) and work function (5.17 eV) are observed for the NO₂ gas molecule in the series. Along with the considerable adsorption energies for NO and NO₂ gas molecules, their shorter recovery time (0.071 s and 0.037 s, respectively) from the PC₃ surface also identifies 2D PC₃ as a promising sensor material for those environmentally toxic gases. The experimental viability and actual implications for PC₃ monolayer as NCGs sensor material are also confirmed by examining the humidity effect and transport properties with modeled sensor devices. The transport properties (I-V characteristics) reflect the significant sensitivity of PC₃ monolayer toward NO and NO₂ molecules. These results certainly confirm PC₃ monolayer as a promising sensor material for NO and NO₂ NCG molecules.

碳及其类似的纳米材料有利于有毒气体传感器，因为它们用于增加电化学活性表面区域并改善电子传输。本文详细研究了单层 PC ₃化合物作为环境有毒含氮气体 (NCG)，即 NH ₃、NO 和 NO ₂的可能传感器材料的潜力。整个工作是在密度泛函理论、从头算分子动力学模拟和非平衡格林函数方法的框架下进行的。使用范德华色散校正研究单层-气体相互作用。原始单层 PC ₃的稳定性经动力学、机械和热分析证实。对于扶手椅和锯齿形方向，具有NCG的2D PC ₃传感器材料的迁移率和弛豫时间分别在10 ¹ –10 ⁴ cm ² V ^-1 s ^-1和10 ¹ –10 ³ fs的范围内获得。PC ₃上六个可能的有毒气体吸附位点表面，最突出的位点被确定为所有 NCG 的吸附能最高。考虑到NCGs最稳定的构型位点，我们利用能带展开技术获得了相关的电子特性。与NH ₃相比，NO 和NO ₂获得了相当大的吸附能。尽管在 PC ₃表面上观察到所有 NCG 的物理吸附，但发现NO ₂在分子动力学模拟下以 5.05 ps（300 K）转化为 NO 和 O。对于系列中的 NO ₂气体分子，观察到最大电荷转移 (0.31e) 和功函数 (5.17 eV) 。随着对 NO 和 NO ₂的相当大的吸附能气体分子，它们从 PC ₃表面的更短恢复时间（分别为 0.071 s 和 0.037 s）也表明 2D PC ₃是一种有前途的环境有毒气体传感器材料。PC ₃单层作为 NCG 传感器材料的实验可行性和实际影响也通过使用建模传感器设备检查湿度影响和传输特性得到证实。传输特性（IV 特性）反映了 PC ₃单层对 NO 和 NO ₂分子的显着敏感性。这些结果肯定证实了 PC ₃单层作为 NO 和 NO ₂ NCG 分子的有前途的传感器材料。