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We perform first-principles calculations to explore electronic,thermodynamic, and dielectric properties of two-dimensional (2D) layered,alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the latticeparameters, exfoliation energies, and phonon spectra of monolayers and alsoinvestigate the thermal properties of these monolayers such as Helmholtz freeenergy, heat capacity at constant volume, and entropy as a function oftemperature. We employ Density Functional Perturbation Theory (DFPT) tocalculate the in-plane and out-of-plane static dielectric constant of the bulkand monolayer samples. We compute the bandgap and electron affinity valuesusing the HSE06 functional and estimate the leakage current density oftransistors with monolayer Ca(OH)2 and Mg(OH)2 as dielectrics when combinedwith HfS2 and WS2, respectively. Our results show that bilayer Mg(OH)2 (EOT ~0.60 nm) with a lower solubility in water, offers higher out-of-planedielectric constants and lower leakage currents than bilayer Ca(OH)2 (EOT ~0.56 nm). Additionally, the out-of-plane dielectric constant, leakage current,and EOT of Mg(OH)2 outperform bilayer h-BN. We verify the applicability ofAnderson's rule and conclude that bilayers of Ca(OH)2 and Mg(OH)2 respectivelypaired with lattice-matched monolayer HfS2 and WS2 are effective structuralcombinations that could lead to the development of innovative multi-functionalField Effect Transistors (FETs).

A First-Principles Study on Electronic, Thermodynamic, and Dielectric Properties of Monolayer Ca(OH)2 and Mg(OH)2