研究目的
Investigating the variation of bandgap in non-stoichiometric NiO and the effects of Pd, Pt doping on the bandgap of stoichiometric NiO.
研究成果
The study concludes that there is a slight increase in the bandgap of NiO with native defects, and a decrease in bandgap with Pd and Pt doping. It validates that O-rich NiO is p-type and Ni-rich NiO is n-type. Both Pd- and Pt-doped NiO are p-type in nature.
研究不足
The study is computational and does not involve experimental validation. The effects of higher doping concentrations beyond 25% are not explored.
1：Experimental Design and Method Selection:
The study uses density functional theory (DFT) with generalized gradient (GGA) and local density approximations (LDA) to model and validate the effects of native defects and doping on NiO's bandgap.
2：Sample Selection and Data Sources:
The study focuses on a 64-cell NiO system with varying concentrations of native defects (0 to 25%) and doping concentrations of Pd and Pt (0 to 25%).
3：List of Experimental Equipment and Materials:
Computational tools include the Vienna ab initio simulation package (VASP) for DFT calculations.
4：Experimental Procedures and Operational Workflow:
The study involves full relaxation of ions for undoped NiO to find the minimum energy of each configuration, and computations of dopants and native defects at interstitial sites with varying concentrations.
5：Data Analysis Methods:
Density of states (DOS) calculations were performed using the Methfessel-Paxton scheme for energy.
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