{"id":"W2883874949","doi":"10.1016/j.cplett.2018.07.050","title":"Density functional theory based prediction of a new two-dimensional TeSe2 semiconductor: A case study on the electronic properties","year":2018,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"2D Materials and Applications","field":"Materials Science","cited_by":17,"is_retracted":false,"has_abstract":false,"ca_institutions":"Wilfrid Laurier University","funders":"Islamic Azad University","keywords":"Density functional theory; Monolayer; Semiconductor; Band gap; Phonon; Materials science; Ab initio; Hybrid functional; Electronic structure; Nanoscopic scale; Tellurium; Computational chemistry; Chemical physics; Chemistry; Condensed matter physics; Nanotechnology; Optoelectronics; Physics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002969879,0.0002831908,0.0004645979,0.0004310503,0.0007040412,0.0009405083,0.0008859834,0.001341765,0.002822014],"category_scores_gemma":[0.0005723747,0.0001872794,0.0005331648,0.0003491215,0.0006465522,0.0006354653,0.0003179641,0.0005211217,0.0003044275],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007014739,"about_ca_system_score_gemma":0.0004254672,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004619226,"about_ca_topic_score_gemma":0.004567874,"domain_scores_codex":[0.9999155,0.0000188346,0.000002708805,0.000009145131,0.00003372965,0.00002009918],"domain_scores_gemma":[0.9997763,0.0001074973,0.00001433145,0.00003278932,0.0000477039,0.00002143031],"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":[0.0001576874,0.0002242054,0.002632051,0.0003650155,0.00005832719,0.002225908,0.0002449407,0.6199799,0.02211022,0.3393337,0.005613285,0.007054822],"study_design_scores_gemma":[0.00001086308,0.00001746768,0.0005008302,0.000006219318,0.000006536251,0.0000769753,0.00003121952,0.9861107,0.001447911,0.01132514,0.0004577632,0.000008328695],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8727632,0.0007904717,0.04146587,0.001672041,0.0001793343,0.00007006824,0.0005905678,0.0002992426,0.08216913],"genre_scores_gemma":[0.9887778,0.0001448733,0.005571725,0.00007586979,0.00002178734,0.00002316238,0.0001389441,0.00002941778,0.005216423],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004619226,"threshold_uncertainty_score":0.009440541,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0413898437411307,"score_gpt":0.241377912643705,"score_spread":0.1999880689025743,"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."}}