Modulated NiS2/CdS Heterojunctions Distortion with Built-in Electric Field for Electromagnetic Wave Absorption

Constructing heterogeneous structures to precisely regulate the interface characteristics and loss mechanisms of materials is the key to performance improvement. This study proposes a strategy of constructing the NiS 2 -CdS P-N heterojunction with Porous carbon nanofibers (PCNFs) as the supporting skeleton, and deeply investigates the influence of the interface regulation mechanism of the P-N heterojunction on the absorption performance. The study clarified the structural reconstruction information such as bond parameter distortion, atomic occupation deviation, and lattice disorder caused by the Built-in electric field (BIEF) of the P-N heterojunction through X-Ray Diffraction (XRD) refinement. With the help of Density functional theory (DFT) calculation, the performance regulation mechanism of the heterojunction was revealed at the atomic/electronic scale. A carrier migration model between NiS 2 and CdS was constructed, and the absorption mechanism was analyzed. By utilizing the BIEF and space charge region formed by NiS 2 and CdS, the equivalent impedance is regulated. Ultimately, the cooperative optimization of material impedance matching and energy dissipation is achieved, providing new ideas and development of high-performance electromagnetic wave (EMW) absorbing materials. This research provides theoretical support for the subsequent shift of absorbing materials from empirical synthesis to precise design.