Topological bands in the PdSe<sub>2</sub> pentagonal monolayer

Bravo, Sergio; Pacheco, M.; Correa, J.D.; Chico, Leonor

doi:10.1039/d2cp01822e

Cited by 4 publications

(2 citation statements)

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“…In light of the promising features that PdSe 2 entails, a topological characterization, analyzing the possible nontrivial phases that can coexist, will add valuable insights to previous findings and put forward guidelines for novel potential applications. Thus, the HOT phase encountered in this work coexists with another topological phase in the same material, as reported in [23]. This establishes pentagonal PdSe 2 as a platform to study diverse topological phenomena and their physical implications.…”

Section: Introductionsupporting

confidence: 78%

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂

Nuñez,

Bravo,

Correa

et al. 2023

2D Mater.

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We investigate a pentagonal monolayer of palladium diselenide, a stable two-dimensional system, as a material realization of a crystalline phase with nontrivial topological electronic properties. We find that its electronic structure involves an atomic obstructed insulator related to higher-order topology, which is a consequence of the selenium-selenium bond dimerization along with inversion and time-reversal symmetry). By means of first-principles calculations and the analysis of symmetry indicators and topological invariants, we also characterize the electronic corner states associated with the atomic obstruction and compute the corresponding corner charge for a finite geometry, which is found to be not quantized but still inversion-protected. Applying tensile strain to the finite geometry we verify the robustness of the corner states and also achieve a strain-controlled variation of the corner charge magnitude.

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Section: Introductionsupporting

confidence: 78%

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂

Nuñez,

Bravo,

Correa

et al. 2023

2D Mater.

Self Cite

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“…3. The effect of SOC interactions on the energy band structure is negligible with a split of B20 meV less than PdSe 2 monolayer (28 meV 63,93 ), which becomes weaker as the number of layers increases. The negligible SOC interaction coincides with the orbital distribution of Pd 2+ ions in the square-planar coordination field and the diamagnetic characteristics of the PdX 2 bulk material.…”

Section: Resultsmentioning

confidence: 94%

Layer-dependent electronic structures and optical properties of two-dimensional PdSSe

Xing

Wen

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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Band engineering in two-dimensional porphyrin- and phthalocyanine-based covalent organic frameworks: insight from molecular design

Ni,

Brédas

2024

Moore. More

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Two-dimensional covalent organic frameworks (2D COFs) represent an emerging class of crystalline polymeric networks, characterized by their tunable architectures and porosity, synthetic adaptability, and interesting optical, magnetic, and electrical properties. The incorporation of porphyrin (Por) or phthalocyanine (Pc) core units into 2D COFs provides an ideal platform for exploring the relationship between the COF geometric structure and its electronic properties in the case of tetragonal symmetry. In this work, on the basis of tight-binding models and density functional theory calculations, we describe the generic types of electronic band structures that can arise in tetragonal COFs. Three tetragonal lattice symmetries are examined: the basic square lattice, the Lieb lattice, and the checkerboard lattice. The potential topological characteristics of each lattice are explored. The Por-/Pc-based COFs exhibit characteristic band dispersions that are directly linked to their lattice symmetries and the nature of the frontier molecular orbitals of their building units. We show that the band dispersions in these COFs can be tailored by choosing specific symmetries of the molecular building units and/or by modulating the relative energies of the core and linker units. These strategies can be extended to a wide array of COFs, offering an effective approach to engineering their electronic properties.

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Topological bands in the PdSe₂ 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...

Cited by 4 publications

References 66 publications

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂

Layer-dependent electronic structures and optical properties of two-dimensional PdSSe

Band engineering in two-dimensional porphyrin- and phthalocyanine-based covalent organic frameworks: insight from molecular design

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Topological bands in the PdSe2 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...

Cited by 4 publications

References 66 publications

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe2

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe2

Layer-dependent electronic structures and optical properties of two-dimensional PdSSe

Band engineering in two-dimensional porphyrin- and phthalocyanine-based covalent organic frameworks: insight from molecular design

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Topological bands in the PdSe₂ pentagonal monolayer

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂

Higher-order obstructed atomic insulator phase in pentagonal monolayer PdSe₂