Role of H-bond along with oxygen and zinc vacancies in the enhancement of ferromagnetic behavior of ZnO films: An experimental and first principle-based study

Highly sensitive and self powered ultraviolet photo detector based on ZnO nanorods coated with TiO2

“…eV calculated using the GGA+U method [43] with U=4.3 eV (at Zn sites), while the inset shows the optical absorption spectrum obtained from the same calculations. We have performed similar calculations for ZnO@TiO2 NRs, and observed a clear blue shift in band gap as compared to bare ZnO NRs.…”

Improvement in the performance and efficiency on self-deficient CaTiO3: Towards sustainable and affordable new-generation solar cells

“…The calculations were performed using 3x2x2 super cells for the pure CaTiO3 as well as those with vacancies at the Ca, Ti and O sites. The GGA+U exchange correlation functional was considered for all calculations [25,30]. From Figure 3 it is clear that an additional peak now been appears in between the conduction and the valance bands in TDOS [30,31] which is absent in pure CaTiO3.…”

Effect of pressure on electrical and optical properties of metal doped TiO2

“…The self-consistent calculations were considered to be converged, when the total energy of the system is stable within 10 -3 mRy, forces per atom declined to less than 0.04 eV/A˚ and the energy convergence up to 5x10 -5 eV [12,26].…”

“…In most of the recent works, the main focus to obtain a sufficient level of photocurrent in the devices [10]. Doping and pressure can also lead to improved optoelectronic and electrical properties in semiconducting oxides based devices [10,12,13].…”