Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock Calculations
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چکیده
منابع مشابه
First-principles assessment of hole transport in pure and Li-doped NiO.
Alloying nickel oxide (NiO) with lithium oxide (Li2O) at high Li concentrations may reduce NiO's band gap and expand its use as a light absorber in photocatalytic and tandem dye-sensitized solar cell technologies. In this work, we evaluate the viability of this alloy as a p-type hole transport material. We use embedded cluster models, along with unrestricted Hartree-Fock and complete active spa...
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