Structural, optoelectronic and thermodynamical insights into 2H-ZrO2: A DFT investigation

Abstract

The monolayer transition metal dichalcogenides have appeared to be an intriguing area of ongoing research in two-dimensional materials. In this study, we have investigated the structural, lattice dynamic, optoelectronic and thermodynamic properties of 2H-ZrO2 monolayer using first-principle calculations. The negative value of cohesive energy (-0.42 eV) manifests that 2H-ZrO2 is structurally stable and can be fabricated experimentally. The optimized lattice constant is found to be 3.15 Å. Lattice dynamic stability is assessed by the phonon dispersion curves and phonon density of states, which indicating that 2H-ZrO2 monolayer is dynamic stable. In order to analyze the thermal stability of 2H-ZrO2, we have computed thermodynamic properties within the range of 0–1000 K. The negative values of free energy indicate the thermal stability of the monolayer. Various electronic parameters such as density of states, partial density of states and electronic band structure have been obtained. It is found that 2H-ZrO2 is a p-type semiconductor, which possesses an indirect bandgap of 1.58 eV between valence and conduction bands. A number of in-plane and out-of-plane optical spectra have been discussed in detail. This study suggested that monolayer 2H-ZrO2 is a suitable candidate for energy related applications and may aid in the creation of effective optoelectronic devices.