Effect of Zr substitution on structural, electronic, thermodynamic and optical properties of(HfO2)p clusters:a DFT study of (HfO2)p and HfqZrrO2(q+r) clusters

First-principles calculations have been per-formed on (HfO2)(p )and Hf(q)Zr(r)O(2(q+r))clusters using DFT and TDDFT. The effect of Zr-substitution on the structural, electronic, thermodynamic, and optical properties of(HfO2)(p)clusters has been investigated using B3LYP and B3PW91 functionals withLANL2DZ basis set. The calculated properties depend upon geometry, type, and number of atoms present in the clusters. Zrsubstitution in(HfO2)pclusters leads to the reduced molecular mass ofHf(q)Zr(r)O(2(q+r))clusters so that they can be used in making light weight semiconductor devices. Hf3Zr2O10is found to be the most reactive after Zrsubstitution in(HfO2)5becauseof the minimum value of HOMO-LUMO gap. Zr-substitution in(HfO2)(5)increases the refractive index of Hf3Zr2O10, making it suitable for multi-layer antireflecting coatings. The dielectric constant of Hf(3)Zr(2)O(10)has increased after Zr-substitution finding applications in the MOSFET industry. The absorption spectra can be tuned over the ultraviolet and visible regions depending upon the Zr-substitution.