Using first-principles theory, this work investigated the Cu-doping behavior on the N-vacancy of the C₃N monolayer and simulated the adsorption performance of Cu-doped C₃N (Cu–C₃N) monolayer upon two dissolved gases (H₂ and C₂H₂). The calculations meant to explore novel candidate for sensing application in the field of electrical engineering evaluating the operation status of the transformers. Our results indicated that the Cu dopant could be stably anchored on the N- vacancy with the E_b of − 3.65 eV and caused a magnetic moment of 1 μ_B. The Cu–C₃N monolayer has stronger performance upon C₂H₂ adsorption than H₂ give the larger E_ad, Q_T and change in electronic behavior. The frontier molecular orbital (FMO) theory indicates that Cu–C₃N monolayer has the potential to be applied as a resistance-type sensor for detection of such two gases, while the work function analysis evidences its potential as a field-effect transistor sensor as well. Our work can bring beneficial information for exploration of novel sensing material to be applied in the field of electrical engineering, and provide guidance to explore novel nano-sensors in many fields.

使用第一性原理，这项工作研究了Cu掺杂对C ₃ N单层N空位的行为，并模拟了Cu掺杂的C ₃ N（Cu–C ₃ N）单层对两种溶解气体的吸附性能（ H ₂和C ₂ H ₂）。这些计算旨在探索在电气工程领域评估变压器运行状态的新型传感应用。我们的结果表明，在Cu掺杂剂可以稳定地锚定在与所述的N-空缺ë _b的- 3.65 eV和引起1个μ的磁矩_乙。Cu–C ₃ N单层在C上具有更强的性能₂ ħ ₂吸附除H ₂得到较大ë_广告，Q _Ť和变化在电子行为。前沿分子轨道（FMO）理论表明，Cu–C ₃ N单层有潜力用作检测这两种气体的电阻型传感器，而功函数分析证明了其作为场效应晶体管传感器的潜力。也一样 我们的工作可以为探索在电气工程领域中应用的新型传感材料带来有益的信息，并为在许多领域中探索新型纳米传感器提供指导。