{"id":"W4316925798","doi":"10.1021/acs.jpcc.2c07834","title":"Two-Dimensional δ-Be<sub>2</sub>C with Hepta-Coordinated Carbons: A Highly Stable Direct-Band-Gap Semiconductor Predicted by First-Principles Calculations","year":2023,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"MXene and MAX Phase Materials","field":"Materials Science","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Monolayer; Band gap; Semiconductor; Direct and indirect band gaps; Beryllium; Density functional theory; Materials science; Electronic band structure; Electronic structure; Chemical physics; Optoelectronics; Nanotechnology; Computational chemistry; Chemistry; Condensed matter physics; Physics","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":[0.0001120262,0.0004260568,0.0004637814,0.0002633553,0.0006518494,0.0005350721,0.0006165771,0.0008125907,0.002047522],"category_scores_gemma":[0.000204224,0.0002758532,0.0002958181,0.0003274535,0.0004368097,0.0004420933,0.0003574029,0.0004505975,0.0003064017],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005352507,"about_ca_system_score_gemma":0.000627148,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004339468,"about_ca_topic_score_gemma":0.008771124,"domain_scores_codex":[0.9999204,0.000012418,0.000002653235,0.00000988275,0.00003368144,0.00002098795],"domain_scores_gemma":[0.9999374,0.00002100637,0.000006513927,0.000007874023,0.00001569312,0.00001135396],"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":[0.0005335193,0.0002720719,0.005057742,0.002342787,0.0002284591,0.001624446,0.0002132684,0.7229902,0.1300326,0.1046745,0.008618871,0.02341159],"study_design_scores_gemma":[0.0001268799,0.0001294958,0.001790672,0.0000358721,0.00002851536,0.0001234396,0.0001273772,0.9737502,0.0134492,0.008246624,0.002164118,0.00002755472],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9715124,0.0009906873,0.01257448,0.0004506455,0.00007270477,0.00003677004,0.000408753,0.0001578465,0.0137957],"genre_scores_gemma":[0.9872906,0.0004251366,0.01042587,0.0001241,0.000009383431,0.00008405733,0.0004212834,0.00004226785,0.001177321],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004339468,"threshold_uncertainty_score":0.008628368,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02030562242373697,"score_gpt":0.245188035947998,"score_spread":0.224882413524261,"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."}}