Designing materials for plasmonic systems: the alkali-noble intermetallics.

We use electronic structure calculations based upon density functional theory to search for ideal plasmonic materials among the alkali-noble intermetallics. Importantly, we use density functional perturbation theory to calculate the electron-phonon interaction and from there use a first order solution to the Boltzmann equation to estimate the phenomenological damping frequency in the Drude dielectric function. We discuss the necessary electronic features of a plasmonic material and investigate the optical properties of the alkali-noble intermetallics in terms of some generic plasmonic system quality factors. We conclude that at low negative permittivities, KAu, with a damping frequency of 0.0224 eV and a high optical gap to bare plasma frequency ratio, outperforms gold and to some extent silver as a plasmonic material. Unfortunately, a low plasma frequency (1.54 eV) reduces its utility in modern plasmonics applications. We also discuss, briefly, the effect of local fields on the optical properties of these materials.

A review of the optical properties of alloys and intermetallics for plasmonics.

Alternative materials are required to enhance the efficacy of plasmonic devices. We discuss the optical properties of a number of alloys, doped metals, intermetallics, silicides, metallic glasses and high pressure materials. We conclude that due to the probability of low frequency interband transitions, materials with partially occupied d states perform poorly as plasmonic materials, ruling out many alloys, intermetallics and silicides as viable. The increased probability of electron-electron and electron-phonon scattering rules out many doped and glassy metals.

Optical properties of intermetallic compounds from first principles calculations: a search for the ideal plasmonic material.

First principles calculations have been used to predict the optical properties for a range of intermetallic compounds for which little or no experimental optical data are currently available. Density functional theory combined with the random phase approximation is used to calculate the dielectric functions for these compounds. The aim of this work is to investigate how the band edge and plasma frequency vary with composition in order to identify materials with promising plasmonic properties. Towards this end the intermetallic compounds chosen are composed of elements which on their own have reasonable optical properties for plasmonic applications. The position of the band edge relative to the plasma frequency is most favourable in the simple binary compounds formed from the alkali plus noble metals NaAu, KAu and KAg. In particular, for KAu the band edge and plasma frequency occur at almost the same frequency, and hence the imaginary part of the dielectric function is practically zero for frequencies below the plasma frequency. In addition, the plasma frequency in this compound is at relatively low frequency, promising a material with strong plasmon response in the infrared.