Dielectric constant of gray Tin: A first-principles study

TL;DR

This study uses first-principles calculations to explore the dielectric properties of gray tin, revealing the significant impact of spin-orbit coupling and validating results with experimental infrared spectroscopy.

Contribution

It provides the first detailed first-principles analysis of the dielectric function of gray tin, including effects of strain and spin-orbit interaction.

Findings

Spin-orbit coupling significantly alters the electronic band structure.

Anomalous absorption at ~0.41 eV explained by interband transitions.

Experimental infrared spectroscopy validates theoretical calculations.

Abstract

$\alpha$-Sn (gray tin) is a group-IV, zero-gap semiconductor with potential use in infrared detectors, necessitating a clear understanding of its dielectric properties. We report the first-principles calculations of the band structure and dielectric function of $\alpha$-Sn using density functional theory, emphasizing the effects of strain, spin-orbit interaction, and pseudo-potentials on the electronic and optical properties of $\alpha$-Sn in the infrared region (photon energy $<$ 1eV). In $\alpha$-Sn, spin-orbit coupling greatly influences the electronic band structure that leads to unusual optical behavior. We explain an apparently anomalous absorption at $\sim$ 0.41 eV caused by interbank transitions within the valence band. Infrared spectroscopic ellipsometry on several $\alpha$-Sn films grown by molecular beam epitaxy validate our band-structure calculations. Our computational methods and results are discussed in detail.