First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications.

Initially, density approximations and generalised gradient approximations (GGA) functional of DFT were executed to determine the electronic structure where the non-local functionals of GGA obtained more close value of reference value, so that GGA method was used to calculate the band structures, DOS, PDOS and optical properties of ZrO₂, Zr₀.₉₃Si₀.₀₇O₂ and Zr_0.86Si₀.₁₄O₂ using the Perdew–Burke–Ernzerhof (PBE), Revised Perdew–Burke–Ernzerhof (RPBE), Perdew Wang (PW91), and Wu-Cohen. The transferability of electrons is completely related to PseudoPotential (PP), where four methods, such as OTFG ultra-soft, OTFG norm-conserving, ultra-soft, and norm-conserving, were used in this study. Finally, the norm-conserving PP has been selected as the most accurate method for determination of electronic structure. In addition, to assess the nature of orbital, the DOS and PDOS were additionally simulated and even the optical properties of crystals were calculated. Furthermore, the chemical reactivity, such as HOMO and LUMO, quantum properties, is justified where doping can have a vast effect as well as the open circuit voltage (Voc) is increased after doping. Finally, the toxicity data from in silico study refers to us that these are non-toxic or non-carcinogenic materials with not readily biodegradable status. [ABSTRACT FROM AUTHOR]