{"id":"W3111010994","doi":"10.1039/d1cp00099c","title":"Band alignment of monolayer CaP<sub>3</sub>, CaAs<sub>3</sub>, BaAs<sub>3</sub> and the role of p–d orbital interactions in the formation of conduction band minima","year":2021,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"2D Materials and Applications","field":"Materials Science","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada","keywords":"Monolayer; Conduction band; Heterojunction; Maxima and minima; Electronic band structure; Electron; Semimetal","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001059473,0.0003620362,0.0002537702,0.0003563032,0.0004638662,0.0004917713,0.0006257885,0.0006318507,0.005186346],"category_scores_gemma":[0.0002902898,0.0002057681,0.0002617917,0.0004826949,0.0002378542,0.0004598097,0.0001754745,0.0003174165,0.0004591805],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006326676,"about_ca_system_score_gemma":0.0003271576,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002955867,"about_ca_topic_score_gemma":0.006299264,"domain_scores_codex":[0.9999526,0.000004716686,0.000001973579,0.000007392897,0.00001709445,0.00001624824],"domain_scores_gemma":[0.9999305,0.00002088254,0.00001264517,0.000008539877,0.00001961397,0.000007743382],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008001451,0.0001967745,0.01755905,0.0008799058,0.0001802576,0.001032689,0.000250935,0.6199189,0.257376,0.07255505,0.005307832,0.02394239],"study_design_scores_gemma":[0.00006620514,0.0001680253,0.009258986,0.0000256136,0.00006775583,0.0002053168,0.0002112828,0.9282638,0.05252654,0.007110881,0.002063274,0.00003228809],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9748122,0.0002549237,0.005831197,0.0001734724,0.00003690285,0.00001548159,0.0004839941,0.0001757024,0.01821609],"genre_scores_gemma":[0.9955606,0.0001105701,0.002463013,0.00002714152,0.000004830894,0.0000225295,0.000400031,0.00004319491,0.001367988],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005186346,"threshold_uncertainty_score":0.01735008,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01157971013384456,"score_gpt":0.2341244578983927,"score_spread":0.2225447477645481,"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."}}