First-Principles Investigation of Electronic and Thermodynamic Properties of Honeycomb CuSe

Attia Batool, Muhammad Imran Saleem, Chuanbao Cao*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

In the realm of materials science, a fascinating class of substances known as topological nodal line semimetals have garnered significant attention. These materials possess distinctive quantum states, characterized by topologically nontrivial conduction and valence bands that intricately intersect with the Fermi level. Such unique band structures give these materials a plethora of surprising properties, including the emergence of flat Landau levels and the appearance of long-range Coulomb interactions. Notably, certain bulk materials, namely PbTaSe2, ZrSiS, PtSn4, and Cu2Si, exhibit these intriguing topological nodal lines. However, the theoretical investigation pertaining to CuSe and its Dirac nodal line properties remains relatively limited. In this work, we have employed simulations on CuSe to elucidate its distinctive physical properties such as a Dirac matter. There exist Dirac bands and band inversion in the vicinity of Fermi levels, and Fermi surface holds a Horn-like structure. We pointed out the occurrence of mirror reflection symmetry-protected Dirac nodal line fermions in copper selenide (CuSe) that make CuSe a candidate for Dirac nodal line fermion started by the Se 4p and Cu 3d orbitals. The nontrivial topological edge states further verify our proposal of the mirror reflection symmetry is broken by spin-orbit coupling. These findings provide a new perspective that advances our comprehension of the remarkable properties exhibited by these materials, thereby paving the way for the development of high-speed and low-dissipation devices in the future.

Original languageEnglish
Article numbere202400305
JournalChemistrySelect
Volume9
Issue number21
DOIs
Publication statusPublished - 4 Jun 2024
Externally publishedYes

Keywords

  • and Spin-orbit coupling
  • Electronic properties
  • First-principles calculations
  • Topological nodal line
  • Transition metal monochalcogenides

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