Abstract:

For the deployment of new semiconductors, rapid discovery and property optimization is crucial. Theoretical understanding of structure-property relationships allows us to predict target materials based on the desired properties for an intended application, such as solar energy harvesting. However, crystallographic defects can negatively impact the optoelectronic properties of promising materials, as is the case with Cu2ZnSnS4 (CZTS). Sun et al. devise a method to utilize simple a geometric description of chemical structure stability, called a “tolerance factor,” to predict high-performance semiconductors. The materials explored in this work comprise the I2-II-IV-VI4* family and leverage cation dissimilarity to prevent antisite defects in the crystals. The tolerance factors are plotted to create structure maps that are then used to predict the structure-type of four new materials.

*Roman numerals indicate formal oxidation state of atoms
Sun, J.-P.; McKeown Wessler, G. C.; Wang, T.; Zhu, T.; Blum, V.; Mitzi, D. B. Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design. Chem. Mater. 2020, 32 (4), 1636–1649. https://doi.org/10.1021/acs.chemmater.9b05107.