Microscopic Insights into Metallization of Diamond with Transition Metals

Abstract Metallization of diamond with transition metals (TMs) has attracted much attention as they play an important role in the development of precision machining, high‐end thermal management, especially for electronic devices. However, it is found that the solid‐state reaction does not stop at the interface, potentially hampering interface engineering. To unleash the full potential of diamond devices, deeper reactions are investigated in monocrystalline intrinsic diamond metallized with Ti/Pt/Au ohmic contacts combing experiments and theoretical calculations. Apart from exhibiting TiC, graphite, TMs, and diamond nanocrystallites at the interface, a unique ion‐implanted‐like multilayered structure is observed at micrometer depth. TM atoms penetrate through diamond produce a buried amorphous carbon layer under the damaged diamond lattice. In addition, these theoretical calculations reveal that the structural amorphization is catalyzed by the incorporation of TM atoms through vacancy‐mediated diffusion, which induces the closure of the bandgap of the diamond. This facilitates carriers crossing the bandgap via impurity band conduction and promotes the formation of the ohmic contact. This study provides critical insight into the microscopic mechanisms of the metallization between diamonds and TMs and could facilitate the development of diamond‐based electronic devices with a tailored electronic property.