Modulating surface terminating groups has been recognized as an effective approach for regulating the electrical properties of MXene. Nevertheless, achieving the simultaneous majorization of electrical and magnetic properties of MXene through terminating groups modulation remains an essential challenge. Herein, we present an innovative series of M−Ti₃C₂T_x (M = Fe, Co, Ni) with M−O bonds as partial terminating groups. First principles calculations are employed to investigate the impact of M−O bonds on electrical properties of M−Ti₃C₂T_x. The M−O bonds introduce magnetic loss mechanisms while increasing polarization relaxation and conductivity, resulting in a synergistic optimization of dielectric and magnetic loss. Consequently, the Fe–Ti₃C₂T_x achieves a favorable minimum reflection loss (RL_min) of − 53.01 dB at 2.47 mm and an effective absorption bandwidth (EAB) of 4.20 GHz at 1.34 mm. The RL_min of Co–Ti₃C₂T_x reaches − 54.90 dB at 1.43 mm with an EAB of 3.94 GHz at 1.35 mm. The Ni–Ti₃C₂T_x attains a RL_min of − 47.66 dB and a remarkable EAB of 4.90 GHz at 1.58 mm and 1.63 mm, respectively. Notably, these excellent MA performances are accomplished with an exceptionally low filling ratio of merely 2 wt%, completely satisfying lightweight requirements of absorbers. This research presents a novel method for designing efficient absorbers with simultaneous optimized electromagnetic properties by terminating groups modulation.

中文翻译：

---

在以 M-O 键 （M = Fe， Co， Ni） 为表面终止基团的超轻 Ti3C2Tx MXene 中实现出色的微波吸收性能


调节表面终止基团已被公认为调节 MXene 电特性的有效方法。然而，通过终止基团调制实现 MXene 的电性能和磁性能的同时主要化仍然是一个重要的挑战。在此，我们提出了一系列创新的 M-Ti₃C₂T_x （M = Fe， Co， Ni），其中 M-O 键作为部分终止基团。采用第一性原理计算来研究 M-O 键对 M-Ti₃C₂T_x 电性能的影响。M-O 键引入了磁损耗机制，同时增加了极化弛豫和电导率，从而实现了介电损耗和磁损耗的协同优化。因此，Fe–Ti₃C₂T_x 在 2.47 mm 处实现了 − 53.01 dB 的良好最小反射损耗 （RL_min），在 1.34 mm 处实现了 4.20 GHz 的有效吸收带宽 （EAB）。Co–Ti₃C₂T_x 的 RL_最小值在 1.43 mm 处达到 − 54.90 dB，在 1.35 mm 处的 EAB 为 3.94 GHz。Ni–Ti₃C₂T_x 在 1.58 mm 和 1.63 mm 处分别达到 − 47.66 dB 的 RL_最小值和 4.90 GHz 的显著 EAB。值得注意的是，这些出色的 MA 性能是通过仅 2 wt% 的极低填充率实现的，完全满足了吸收材料的轻量化要求。本研究提出了一种通过终止基团调制来设计具有同步优化电磁特性的高效吸收体的新方法。