Ab Initio Calculation of stressed Cesium Iodide lattices and resulting Surface Plasmon Resonance Peak shifts

TL;DR

This study uses ab initio calculations to analyze how stress-induced tetragonal lattice structures in Cesium Iodide affect its electronic properties and Surface Plasmon Resonance peak shifts, relevant for detector applications.

Contribution

It provides the first ab initio investigation of stressed tetragonal Cesium Iodide's band structure and dielectric properties, linking lattice stress to SPR peak shifts.

Findings

Band-gap varies systematically with lattice constant.

Dielectric constant shows anisotropic variation under stress.

Surface Plasmon Resonance peak shifts red with increased dielectric constant.

Abstract

Alkali halides like Cesium Iodide have received renewed attention as a material with potential application as detector coating due to the appearance of Surface Plasmon Resonance absorption peak in their UV-visible absorption spectrum. The formation of Surface Plasmon Resonance peak has been traced to the formation of Cesium metal clusters due to the aglomeration of color centers embedded in Cesium Iodide background. This paper, based on experimental observation that cubic Cesium Iodide experiences stress due to color centers forming in the neighborhood and take up tetragonal lattice structure, investigates the tetragonal Cesium Iodide's band structure and dielectric constant using ab initio calculations. Both, the band-gap and dielectric constant of Cesium Iodide, show a systematic variation with changing lattice constant. While the band-gap is seen to strongly depend on the lattice parameter `c', the dielectric constant's variation along `a' direction (${\rm 0.2~nm^{-1}}$) was found to be stronger than that along the `c' direction (${\rm -2.5~nm^{-1}}$). The calculated dielectric constants were used as input parameter for Gan model calculations of the extinction coefficient and evaluation of Surface Plasmon Resonance peak position (${\rm \lambda_{max}}$). A red-shift in ${\rm \lambda_{max}}$ was seen with increasing dielectric constant that appears with stress acting on Cesium Iodide's lattice.