Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3

Abstract

The unique properties of two-dimensional (2D) materials make them highly versatile for a wide range of applications. Recently, low-dimensional structures obtained from bulk non-van der Waals materials have received particular interest. Yttrium carbonate is an example of such materials which hold the potential for creating 2D structures, however, its fundamental properties have been investigated only rarely. In this work, we demonstrate the possibility of obtaining 2D yttrium carbonate with the tengerite-(Y) structure. The electronic and optical properties of both bulk and two-dimensional Y₂(CO₃)₃·2H₂O are investigated using the PBE and HSE06 functionals. While the bulk material is predicted with a bandgap of 7.06 eV at the HSE06 level, the 2D Y₂(CO₃)₃·2H₂O material possesses a bandgap of, untypically, 0.4 eV narrower than the bulk material due to surface effects and different stoichiometry. The optical properties reveal that both the bulk and 2D forms are transparent in the visible and near-UV regions positioning them as promising candidates for various optical applications including doping-induced luminescent devices.