ACS Energy Letters · 2024 · 17 citations · 64 references
Natural SciencesMaterials SciencePhysicsElectronic MaterialsInorganic ChemistrySemiconductor MaterialsAb Initio MethodsDopingOxide SemiconductorsPerovskite MaterialsSemiconductor Device MaterialsTwo-dimensional SemiconductorsDegradationDoping EffectsHalide PerovskitesInterstitial DopingInterstitial SitesP-type DopingThreshold VoltageValence Band
Tin (Sn) halide perovskites are promising materials for various electronic applications due to their favorable properties. However, facile interaction with atmospheric oxygen (O 2 ) often hinders the practical use of Sn-based perovskites, which is regarded as a major cause of undesired variations in their electrical and structural properties. Herein, we report the reversible p-doping in phenethylammonium tin iodide ((PEA) 2 SnI 4 ) transistors when they are exposed sequentially to ambient and vacuum conditions. Exposure to ambient conditions induces p-doping effects that lead to a significant shift in the threshold voltage. Interestingly, we have found that the unintentionally p-doped (PEA) 2 SnI 4 transistors can be fully restored by simply exposing them to vacuum, indicating a complete dedoping without any structural or operational degradation. Our first-principles calculations further support the observations by revealing that the doping by O 2 molecules occurs via occupying the interstitial sites that form acceptor levels close to the valence band maximum of (PEA) 2 SnI 4 .
64
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text