First-principles calculations on structure and electronic properties of α-zirconium hydrogen phosphate

Layered zirconium hydrogen phosphate intercalation compounds can be easily tuned, leading to potential applications in many fields, specifically by introducing them in different polymeric composites as nanofillers. Employing first-principles density functional theory based calculations, we have investigated ground state electronic structure properties of α-zirconium hydrogen phosphate (α-ZrP). We discuss the structure and electronic band structure, where projected density of states calculations have been discussed to understand the different atomic orbitals contributions to electronic bands. ZrP has numerous properties of interest for use in many semiconductor device structures, specifically, layered zirconium hydrogen phosphate has substantial promise for both optical devices and for high power electronics due to its large direct band gap. Our structural calculations suggest that layered zirconium hydrogen phosphate exhibits monoclinic structure. The calculated structural parameters and band gap are in good agreement with available experimental data.