Data-Driven oriented diatomic doping strategy to customize frequency dispersion for considerable microwave absorption

The electromagnetic (EM) parameters are the key factors to decode the complex microwave absorption properties, including matching thickness, absorption bandwidth and intensity. Numerous works hence have been focused on optimizing EM parameters to reinforce the comprehensive absorption performance, while most of the adopted experimental means still remain in sporadic and random attempts. In this work, the data-driven approach is first employed to forecast that a fierce frequency-dispersion of permittivity is necessary for the broad absorption, and the appropriate magnetic component can mitigate this elusive trend of required permittivity. Oriented by the simulated results, the B/N diatomic doped C/Fe3C magnetoelectric composites are successfully constructed, aiming at the precise regulation of electronic properties to achieve these specially customized EM parameters by forming multi-polarization resonances. The results demonstrate that the introduction of N defects and B defects could enrich the types of dipole pairs (C-N, C-B, C-N-B, vacancy, etc.) and thus activate multi-polarization behavior. The charge density differences calculated by the first-principle further demonstrate that the occupation of B for C bonded with Pyridinic-N and Pyrrolic-N contributes to intense polarization behaviors over the lower frequency range. As a result, excellent microwave absorption properties can be finally achieved with an effective absorbing bandwidth reaching 7.2 GHz at 2.1 mm, implying that the joint use of data-driven and doping engineering strategies to customize frequency dispersion characteristics provides precious guidelines for boosting microwave absorption performance.