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SUMMARY:Geometric Structure Mapping for Predicting Defect-Resistant Semicon
 ductors
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20231201T160000
UID:2026-05-19-00-58-30@natsci.colostate.edu
DTSTAMP:20260519T005830
Description:Abstract:\n\nFor the deployment of new semiconductors\, rapid d
 iscovery and property optimization is crucial. Theoretical understanding o
 f structure-property relationships allows us to predict target materials b
 ased on the desired properties for an intended application\, such as solar
  energy harvesting. However\, crystallographic defects can negatively impa
 ct the optoelectronic properties of promising materials\, as is the case w
 ith Cu2ZnSnS4 (CZTS). Sun et al. devise a method to utilize simple a geome
 tric description of chemical structure stability\, called a “tolerance f
 actor\,” to predict high-performance semiconductors. The materials explo
 red in this work comprise the I2-II-IV-VI4* family and leverage cation dis
 similarity to prevent antisite defects in the crystals. The tolerance fact
 ors are plotted to create structure maps that are then used to predict the
  structure-type of four new materials.\n\n*Roman numerals indicate formal 
 oxidation state of atoms\nSun\, J.-P.\; McKeown Wessler\, G. C.\; Wang\, T
 .\; Zhu\, T.\; Blum\, V.\; Mitzi\, D. B. Structural Tolerance Factor Appro
 ach to Defect-Resistant I2-II-IV-X4 Semiconductor Design. Chem. Mater. 202
 0\, 32 (4)\, 1636–1649. https://doi.org/10.1021/acs.chemmater.9b05107. 4
 :00 pm
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