Impurity-stabilized zinc-blende phase of wurtzite compounds

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+UStudy

“…Our approach to modeling point defects follows the formalism adopted by Wei, which has been successfully applied to a range of systems. – The formation enthalpy of a neutral defect can be obtained from Δ H f neutral = ( italicE Defect − italicE Bulk ) + ∑ i italicn italici italicE italici + italicn italici normalμ italici where E Bulk is the total energy of the bulk host lattice and E Defect is the total energy of the defective cell. The elemental energies ( E i ) are obtained from calculations of the constituent elements in their standard states using an equivalent basis set, i.e.…”

Are dopant-stabilized visible light-responsive photocatalysts efficient and stable?

“…We have discussed earlier in our reports that there is no sensitized degradation of AO7 in the presence of synthesized photocatalysts under visible light irradiation. 3 The hollow microspheres did not facilitate AO7 dye decolorization under visible light irradiation which may be due to the presence of small amounts of dopant (nitrogen and carbon). However, the hierarchical porous microspheres facilitated AO7 dye decolorization.…”

“…For example, Dalpian and Wei reported impurities stabilized cubic phase of wurtzite compounds. 3 Similarly, Stewart et al prepared impurities stabilized A15Nb 3 Nb type superconductors. 4 Recently, we have first reported the synthesis of a new visible light active N, C codoped hierarchical porous ZnS photocatalyst.…”