{"id":"W4289109775","doi":"10.3390/cryst12081073","title":"Improved Perovskite Structural Stability by Halogen Bond from Excessive Lead Iodide via Numerical Simulation","year":2022,"lang":"en","type":"article","venue":"Crystals","topic":"Perovskite Materials and Applications","field":"Engineering","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Perovskite (structure); Passivation; Iodide; Materials science; Solar cell; Decomposition; Diffusion; Halogen; Kinetics; Lead (geology); Perovskite solar cell; Chemical physics; Stability (learning theory); Structural stability; Thermodynamics; Chemistry; Nanotechnology; Inorganic chemistry; Crystallography; Optoelectronics; Alkyl; Computer science; Physics; Layer (electronics)","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00009079884,0.000180664,0.0002356519,0.00002677097,0.000251546,0.00007403445,0.0001834509,0.00005456344,0.001473613],"category_scores_gemma":[0.00001920575,0.0001885119,0.00006567442,0.0001300921,0.00003764054,0.0001380212,0.00008462697,0.0001536416,0.00001383495],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001565208,"about_ca_system_score_gemma":0.00001427176,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002070776,"about_ca_topic_score_gemma":0.000008120742,"domain_scores_codex":[0.9989122,0.00005193855,0.0003129351,0.0002927175,0.0001727605,0.000257457],"domain_scores_gemma":[0.9993854,0.0001035931,0.00006594334,0.0003319857,0.00003132583,0.00008180225],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00001606163,0.0000177518,0.0002888234,0.00001515056,0.00002490992,0.000001128321,0.000422109,0.02476933,0.970364,0.0000113743,0.001208996,0.002860416],"study_design_scores_gemma":[0.0009672206,0.00009033848,0.00711009,0.000006682745,0.00006471277,0.000005245583,0.0005993459,0.8389518,0.09652437,0.002517033,0.05229778,0.0008653747],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9732434,0.0004800754,0.02328437,0.00007360723,0.0002259495,0.000300653,0.001886583,0.0002552084,0.0002501373],"genre_scores_gemma":[0.9984627,0.000004105879,0.0004078677,0.00005469107,0.000113021,0.0001518506,0.0007291628,0.00003716616,0.00003939169],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8738396,"threshold_uncertainty_score":0.9994392,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01081160457211482,"score_gpt":0.2276344476486396,"score_spread":0.2168228430765248,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}