Natural hyperbolicity in the layered hexagonal crystal structure

TL;DR

This paper investigates natural hyperbolic materials with layered hexagonal structures, revealing their strong optical anisotropy and tunability, which could advance optoelectronic device applications.

Contribution

It demonstrates the existence of hyperbolicity in layered hexagonal crystals like Li₃N and explores its physical origin and tunability through strain, doping, and alloying.

Findings

Li₃N exhibits broad spectral hyperbolicity from visible to ultraviolet.

Strong anisotropic optical responses are due to layered structure and symmetry constraints.

Hyperbolicity can be tuned via strain, doping, and alloying.

Abstract

Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and controlling light in optoelectronic devices. We demonstrate the hyperbolicity in a class of materials with hexagonal P6/mmm and P6$_{3}$/mmc layered crystal structures and its physical origin is thoroughly investigated. By utilizing density functional theory and solving the Bethe-Salpeter equation (BSE), we find that the layered crystal structure and symmetry imposed constraints in Li$_{3}$N gives rise to an exceedingly strong anisotropy in optical responses along in- and out-of-plane directions of the crystals making it a natural hyperbolic in a broad spectral range from the visible spectrum to the ultraviolet. More excitingly, the hyperbolicity relation to anisotropic interband absorption in addition to the impressive dependency of the conduction band to the lattice constant along the out-of-plane direction provide the hyperbolicity tunability in these hexagonal structures under strain, doping, and alloying. Our findings not only suggest a large family of real hexagonal compounds as a unique class of materials for realization of the highly tunable broad band hyperbolicity but also offers an approach to search for new hyperbolic