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

Abstract

the sustainable development goals (SDGs). In this context, practical applications of spectroscopic infrared nanodevices have also been adopted widely in both fundamental research and in industry. Among them we can list up solar heat transducers, [6] thermophotovoltaic cells, [7][8][9] molecular sensors, [10][11][12] wavelength selective perfect absorbers, and thermal emitters. [13,14] Conventional metals such as Au, Ag, Al, and Cu have been extensively investigated, especially for their excellent plasmonic response in the ultraviolet-visible region. However, these metals are less performant in the infrared region (IR) due to their heavier optical loss and poorer thermal stability, which hinders their use in photothermal applications. Recently, the quest for new photonic materials with high thermal/chemical stability has gained significant attention. Various plasmonic materials have been proposed for the use in high-temperature infrared nanotransducers. For instance, tungsten, molybdenum, [7,15] indium tin oxide (ITO), [16,17] nitride compounds, [18][19][20] and metal-doped oxides [21] have been used in the development of infrared nanodevices. However, at high temperatures (>500 °C), their optical performance deteriorates because of accelerated oxidation, evaporation, and frequent detachment from nanodevices surfaces. To overcome such bottlenecks and material-based problems, high-throughput combinatorial material screening is strongly required to find out suitable materials. This process is effective at the cost of much time and experimental efforts. To reduce the heavy load of this search process, ab initio computer-aided approach in conjunction with analytical simulations have been reported for simple particulate systems. [22][23][24][25] However, in realworld infrared applications, such as photothermal transducers, more elaborate boundary-condition engineering in electromagnetic simulations should be simultaneously assessed in combination with ab initio materials screening. This approach, however, has not been integrated in a seamless and systematic manner so far.In this study, we aimed at strategically combining atomistic ab initio calculations and nanoscale electromagnetic device simulations to effectively determine a suitable plasmonic material and, at the same time, designing a plasmonic photothermal device for high-temperature applications in the infrared region.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, CeB 6 is identified as the optimal selection since the ab initio theory results show that it exhibits a low-loss plasmonic respon...

2024 roadmap on membrane desalination technology at the water-energy nexus

“…the possibility to run calculations on several systems to systematically explore the materials space in search of the best candidates. This type of study is being extensively used in various fields of research but is just starting to appear for photothermal materials [171]. The use of dedicated informatic infrastructures [172,173] designed to run high-throughput calculations and that allow the creation of turn-key solutions through high-level automated workflows can ease the computational process by incorporating the various steps needed for the complete computational characterization of a photothermal nanostructure into a single script that requires only minimal input.…”