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|Title:||Novel two-dimensional ZnO2, CdO2 and HgO2 monolayers: a first-principles-based prediction||Authors:||Faraji, M.
Hoat, D. M.
Chuong, N. V.
Feghhi, S. A. H.
|Keywords:||[No Keywords]||Issue Date:||2021||Publisher:||Royal Soc Chemistry||Abstract:||In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.||URI:||https://doi.org/10.1039/d1nj01610e
|Appears in Collections:||Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering|
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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