Alihosseini, M.

Ghasemi, S.

Jalali, H.

Ketabi, S. A.

Khoeini, F.

Neek-Amal, Mehdi

Peymanirad, F.

Abstract: The intercalated water into nanopores exhibits anomalous properties such as an ultralow dielectric constant. Multiscale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and bulk ices. Although the structural properties of two-dimensional (2D) ices have been extensively studied, much less is known about their electronic and optical properties. First, by using density functional theory and density functional perturbation theory (DFPT), we calculate the key electronic, optical, and dielectric properties of 2D ices. Performing DFPT calculations, both the ionic and electronic contributions of the dielectric constant are computed. The in-plane electronic dielectric constant is found to be larger than the out-of-plane dielectric constant for all the studied 2D ices. The in-plane dielectric constant of the electronic response (epsilon(el)) is found to be isotropic for all the studied ices. Second, we determined the dipolar dielectric constant of 2D ices using molecular dynamics simulations at finite temperature. The total out-of-plane dielectric constant is found to be larger than 2 for all the studied 2D ices. Within the framework of the random-phase approximation, the absorption energy ranges for 2D ices are found to be in the ultraviolet spectra. For comparison purposes, we also elucidate the electronic, dielectric, and optical properties of four crystalline ices (ice VIII, ice XI, ice Ic, and ice Ih) and bulk water

Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study

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