A Simultaneous Material‐Device Optimization for Plasmonic Devices: A Combined Ab Initio and Electromagnetic Simulation for Photothermal Transducers

Abstract A novel seamless approach combining first‐principles calculations and electromagnetic device simulations is demonstrated to assess an appropriate compound material, together with an optimized device geometry, for high‐temperature infrared transducers. The electronic structures and dielectric properties of three distinct classes of materials with metallic bonds, ionic bonds, and covalent bonds are theoretically examined, ranging from elemental metals to nitrides, carbides, and borides. Among the representative candidates, CeB₆ is identified as the optimal selection since the ab initio theory results show that it exhibits a low‐loss plasmonic response in the near‐infrared region (below 1.7 eV), providing a promising platform for infrared surface plasmon photonics. As a proof‐of‐concept, a metal‐insulator‐metal stripe array is simultaneously designed to examine the potential device applications for photothermal transducers. With this approach, and as a refractory conductor, CeB₆ is predicted to be a promising candidate for versatile thermoplasmonic applications. It is believed that our one‐stop material‐device optimization scheme can be readily extended to high‐throughput combinatorial investigations to search for novel compound plasmonic materials and devices in a wider range of existing materials.