The investigation of electromechanical properties for the newly added two-dimensional materials is challenging and enthralling. In this work, we consider studying the piezoelectric and flexoelectric properties of diamane monolayers, firstly proposed by density functional simulations and later synthesized in experiments. For this aim, we develop machine learning-based inter-atomic moment-tensor potentials along with the charge-dipole model to calculate the electrical polarization under mechanical deformations in AB stacked Janus diamane monolayers with hetero halogenation. The developed potential parameters efficiently predict the AB stacked non-Janus diamane lattices and their AA stacked counterpart lattices. Tensile stretching of Janus diamanes produces the in-plane piezoelectricity along with the generation of significant out-of-plane polarization. The piezoelectricity is absent in AB stacked non-Janus diamanes. The increase in structural asymmetry in C₄ClH monolayer under bending deformation increase the total polarization by the local electric fields originated from the π − σ and the σ − σ electron interactions. The flexoelectricity of C₄ClH is lower than C₄FH due to the removal of its high out-of-plane piezoelectric contribution. The Janus diamane monolayer has promising electromechanical energy applications due to its high out-of-plane piezoelectric coefficient, which is nearly 15 times higher than Janus transitional metal dichalcogenide monolayer.

新添加的二维材料的机电性能研究具有挑战性和吸引力。在这项工作中，我们考虑研究金刚石单层的压电和挠曲电性能，首先通过密度泛函模拟提出，后来在实验中合成。为此，我们开发了基于机器学习的原子间矩张量势以及电荷偶极子模型，以计算具有杂卤化的 AB 堆叠 Janus diamane 单层中机械变形下的电极化。开发的潜在参数有效地预测了 AB 堆叠的非 Janus diamane 晶格及其 AA 堆叠的对应晶格。Janus diamanes 的拉伸拉伸产生平面内压电性以及显着的平面外极化。AB 堆叠的非 Janus 金刚石中不存在压电性。C中结构不对称性的增加₄ ClH 单层在弯曲变形下通过源自π  -  σ和σ  -  σ电子相互作用的局部电场增加了总极化。C ₄ ClH的挠曲电性低于 C ₄ FH，因为它去除了高的面外压电贡献。Janus diamane 单层由于其面外压电系数高，比 Janus 过渡金属二硫属化物单层高近 15 倍，因此在机电能源方面具有广阔的应用前景。