Topological bands in the PdSe${}_2$ pentagonal monolayer

Abstract

The electronic structure of monolayer pentagonal palladium diselenide (PdSe2) is analyzed from the topological band theory perspective. Employing first-principles calculations, effective models and symmetry indicators, we find that the low-lying conduction bands are topologically nontrivial, protected by time reversal and crystalline symmetries. Numerical evidence supporting the nontrivial character of the bands is presented. Furthermore, we obtain a relevant physical response from the topological viewpoint, such as the spin Hall conductivity.

arXiv commentPublished version, 8 pages + 6 figures. SI included

References in corpus (25)

• 2D materials and van der Waals heterostructures
• Topological Insulators with Inversion Symmetry
• A real-space grid implementation of the Projector Augmented Wave method
• Quantum ESPRESSO toward the exascale
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Symmetry-based Indicators of Band Topology in the 230 Space Groups
• Intrinsic spin Hall effect in platinum metal
• Wannier representation of Z_2 topological insulators
• Double crystallographic groups and their representations on the Bilbao Crystallographic Server
• Building Blocks of Topological Quantum Chemistry: Elementary Band Representations
• Wannier Center Sheets in Topological Insulators
• Calculation of intrinsic spin Hall conductivity by Wannier interpolation
• Ab initio calculation of the shift photocurrent by Wannier interpolation
• Ab initio calculation of intrinsic spin Hall effect in semiconductors
• Sign Changes of Intrinsic Spin Hall Effect in Semiconductors and Simple Metals: First-Principles Calculations
• Band Representations and Topological Quantum Chemistry
• Giant spin Hall Effect in two-dimensional monochalcogenides
• Ionic Gate Spectroscopy of 2D Semiconductors
• Tight-binding model for opto-electronic properties of penta-graphene nanostructures
• Quasiparticle band structures of bulk and few-layer PdSe2 from first-principles GW calculations
• Structural transition, metallization and superconductivity in quasi 2D layered PdS${}_2$ under compression
• Application of the induction procedure and the Smith Decomposition in the calculation and topological classification of electronic band structures in the 230 space groups
• Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response
• Large bulk photovoltaic effect and second-harmonic generation in few-layer pentagonal semiconductors PdS${}_2$ and PdSe${}_2$
• Symmetry-protected metallic and topological phases in penta-materials