Zirconium Nitride: Optical Properties of an Emerging Intermetallic for Plasmonic Applications

Abstract

Finding new plasmonic materials with prominent optical properties and unique physical and chemical characteristics, which are merits of traditional gold and silver, is of great interest to many applications. This work uses a series of powerful numerical methods, such as density functional theory (DFT) and electromagnetic modeling approaches, to predict the plasmonic response of a mechanically well‐known material, zirconium nitride (ZrN). DFT first delivers an electronic analysis and optical dispersion data between 1 and 8 eV, experimentally verified in the lower energy regime (), and extremely valuable for any subsequent optical modeling. Subsequent electromagnetic modeling steps, including the transfer matrix method (TMM) and Mie theory, demonstrate the excitation of surface plasmon polaritons and localized surface plasmon resonances in ZrN thin films and nanoparticles. Furthermore, the finite‐difference time‐domain (FDTD) method exhibits the excitation of distinct electric (plasmon) and magnetic (LC) resonances in a periodic array of u‐shaped ZrN split‐ring resonators (SRRs). The findings showcase an optical behavior comparable with structures made from noble metals such as gold and silver and support the introduction of ZrN as a new and appropriate candidate for plasmonic applications, specifically in technological applications where optical and mechanical properties are of simultaneous concern.

Photonic Materials Cloud: An Online Interactive Open Tool for Creating, Comparing, and Testing Photonic Materials

“…AZO2, the case with fewer Al dopants (≈2%), shows plasmonic properties at the NIR regime, whereas the plasmonic peak of AZO6 blue-shifted due to the larger population of conduction electrons resulting from more Al dopant. These results confirm the findings of our previous papers, in which we discussed the potential plasmonic behavior in meta-materials made of ZrN and AZO compounds [ 47 , 55 ].…”

“…Starting with the materials tool, we can demonstrate that Drude–Lorentz parameters to generate a material model are accurate. We use the findings of two papers [ 47 , 55 ], where we have computationally investigated the plasmonic behavior of Zirconium Nitride (ZrN) and Aluminum-doped Zinc Oxide (AZO), using density functional theory (DFT) and electromagnetic modeling to compare the refractive indices of these materials. The mentioned papers use DFT calculations for the material model in refractive indices (dielectric permittivity), along with Drude–Lorentz model calculations, to extract optical parameters.…”

“… Zirconium nitride (ZrN) comparison of refractive indices ( n , k ). Material models generated via density-functional theory (DFT) [ 55 ] are compared to the ZrN material model generated with Drude–Lorentz (DL) parameters using PMCloud’s materials tool. We use .…”

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

“…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.…”

“…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.…”