Publication date: 10th April 2024
Modelling tools are well established in predicting defect and electronic properties of solid state ionic materials. Here we will highlight recent developments employing the concerted use of Periodic Boundary Conditions Quantum Mechanical, Hybrid, Quantum Mechanical / Molecular Mechanical (QM/MM) , and Static Lattice Interatomic Potential based methods, which are applied to widely studied oxide and nitride materials, including CeO2, ZnO, AlN and GaN. Our approach allows is to develop models of defect and electronic structures which are consistent with and rationalise experimental data. We gain new insights into the role of surface structure and composition in influencing defect and electronic properties), which we illustrate for the case of ceria. We predict charge carrier concentrations as a function of temperature and composition , where we report a detailed analysis for the case of ZnO. We are able to probe hole/electron - dopant interactions, where we discuss the factors controlling p-type conductivity in GaN,
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