The Presence of Charge Transfer Defect Complexes in Intermediate Band CuAl1−pFepS2
نویسندگان
چکیده
Despite chalcopyrite (CuFeS2) being one of the oldest known copper ores, it exhibits various properties that are still subject debate. For example, relative concentrations ionic states Fe and Cu in CuFeS2 can vary significantly between different studies. The presence a plasmon-like resonance visible absorption spectrum nanocrystals has driven renewed interest this material over recent years. successful synthesis CuAl1−pFepS2 exhibit similar optical recently been demonstrated literature. In study, we use density functional theory to investigate substitution CuAlS2 find formation energy neutral [FeCu]2++[CuAl]2− defect complexes is comparable [FeAl]0 antisites when p≥0.5. Analysis electron reveals charge transfer within these leads local Cu2+/Fe2+ have previously associated with CuFeS2. Finally, comment on nature light our results discuss potential for tuning systems.
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ژورنال
عنوان ژورنال: Crystals
سال: 2022
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst12121823