Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

TL;DR

This paper provides a comprehensive theoretical analysis of two-dimensional pentagonal materials, revealing their electronic, spin, and optical properties, including Weyl points and nodal lines, with potential applications in nonlinear optics.

Contribution

It offers the first classification of symmetry-supported pentagonal structures and analyzes their electronic and optical features using first-principles calculations.

Findings

Weyl nodes are pinned at high-symmetry points.

Nodal lines are present along the Brillouin zone boundary.

Optical responses like shift current are enhanced by nodal features.

Abstract

Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical properties of these pentagonal materials. We provide a complete classification of the space groups that support pentagonal structures for binary and ternary systems. By means of first-principles calculations, their electronic band structures and the local spin textures in momentum space are analyzed. Our results show that pentagonal structures can be realized in chiral and achiral lattices with Weyl nodes pinned at high-symmetry points and nodal lines along the Brillouin zone boundary; these degeneracies are protected by the combined action of crystalline and time-reversal symmetries. Additionally, we discuss the linear and nonlinear optical features of some penta-materials, such as the shift current, which shows an enhancement due to the presence of nodal lines and points, and their possible applications.