First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO3 Perovskite: Layer Dependence, Surface Termination, and Pressure Effects

Abstract

Zirconium silicate (ZrSiO3) perovskite is a promising material for various technological applications. The structural, electronic, and thermodynamic properties of ZrSiO3 perovskite are studied under different conditions, including pressure and layer configuration variations using density functional theory. The present investigation includes a thorough analysis of 2D perovskite derivatives derived from its basic 3D structure. The bulk and surface‐terminated silicon‐dominant SiO2 and zirconium‐dominant ZrO compounds are found to be mechanically stable with an anisotropy factor above 1. The calculated indirect‐bandgap values for the ZrO termination and SiO2 termination are found to be 2.585 and 1.639 eV, respectively. Moreover, the pore size of the SiO2‐terminated slab model of ZrSiO3 is calculated to be 105.39 μm and that for ZrO‐termination to be 129.30 μm. Thus, the material considered for the study can have potential applications in bone regeneration and tissue engineering. Further, the possibilities for modifying ZrSiO3 for uses in electrical devices, sensors, sustainable energy materials, and even biomedical applications like tissue engineering are intriguingly expanded by the present findings.