TY - JOUR
T1 - First-Principles Investigation of Electronic and Thermodynamic Properties of Honeycomb CuSe
AU - Batool, Attia
AU - Saleem, Muhammad Imran
AU - Cao, Chuanbao
N1 - Publisher Copyright:
© 2024 Wiley-VCH GmbH.
PY - 2024/6/4
Y1 - 2024/6/4
N2 - 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.
AB - 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.
KW - and Spin-orbit coupling
KW - Electronic properties
KW - First-principles calculations
KW - Topological nodal line
KW - Transition metal monochalcogenides
UR - http://www.scopus.com/inward/record.url?scp=85195116010&partnerID=8YFLogxK
U2 - 10.1002/slct.202400305
DO - 10.1002/slct.202400305
M3 - Article
AN - SCOPUS:85195116010
SN - 2365-6549
VL - 9
JO - ChemistrySelect
JF - ChemistrySelect
IS - 21
M1 - e202400305
ER -