Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors
| Autor: | Tonio Buonassisi, Vladan Stevanović, Rachel C. Kurchin, Prashun Gorai |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
business.industry General Chemical Engineering Binary number 02 engineering and technology General Chemistry Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Semiconductor Chemical physics Materials Chemistry 0210 nano-technology business |
| Zdroj: | Chemistry of Materials. 30:5583-5592 |
| ISSN: | 1520-5002 0897-4756 |
| DOI: | 10.1021/acs.chemmater.8b01505 |
| Popis: | Defect tolerance, or the resilience of electronic transport properties of a crystalline material to the presence of defects, has emerged as a critical factor in the success of hybrid lead halide perovskites as photovoltaic absorbers. A key aspect of defect tolerance is the shallow character of dominant intrinsic defects. However, while qualitative heuristics to identify other defect-tolerant materials have been proposed, in particular, the presence of a partially oxidized ns2 cation such as Pb, no compelling comprehensive understanding of how these shallow defects arise has yet emerged. Using modern defect theory and defect calculations, we conduct a detailed investigation of the mechanisms and identify specific features related to the chemical composition and crystal structure that give rise to defect tolerance. We find that an ns2 cation is necessary but not sufficient to guarantee shallow cation vacancies in an s–p system, and that a compound’s crystal structure can ensure shallow anion vacancies in a ... |
| Databáze: | OpenAIRE |
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