3 years ago

Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels

Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels
Joel B. Varley, Amit Samanta, Vincenzo Lordi
Point defects largely determine the observed optical and electrical properties of a given material, yet the characterization and identification of defects has remained a slow and tedious process, both experimentally and theoretically. We demonstrate a computationally-cheap model that can reliably predict the formation energies of cation vacancies as well as the location of their electronic states in a large set of II–VI and III–V materials using only parameters obtained from the bulk primitive unit cell (2–4 atoms). We apply our model to ordered alloys within the CdZnSeTe, CdZnS, and ZnMgO systems and predict the positions of cation vacancy charge-state transition levels with a mean absolute error of < 0.2 eV compared to the explicitly calculated values, showing useful accuracy without the need for the expensive and large-scale calculations typically required. This suggests the properties of other point defects may also be predicted with useful accuracy from only bulk-derived properties.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b02333

DOI: 10.1021/acs.jpclett.7b02333

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