{"id":"W4389375390","doi":"10.1021/acsaem.3c02337","title":"Role of 3,4-Ethylenedioxythiophene in the Enhancement of Optical and Charge Transport Properties of Low Band Gap Diketopyrrolopyrrole-Containing Metallooligomers Designed for Organic Solar Cells","year":2023,"lang":"en","type":"article","venue":"ACS Applied Energy Materials","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Région Normandie; Université de Caen Normandie; Centre National de la Recherche Scientifique; Normandie Université; Agence Nationale de la Recherche; Department of Science and Technology, Ministry of Science and Technology, India; Natural Sciences and Engineering Research Council of Canada; Ministère de l'Enseignement Supérieur et de la Recherche Scientifique; Labex EMC3","keywords":"Time-dependent density functional theory; Density functional theory; Materials science; Organic solar cell; Polymer solar cell; Band gap; Absorption spectroscopy; Photochemistry; Absorption (acoustics); Energy conversion efficiency; Chemistry; Optoelectronics; Computational chemistry; Polymer; Optics; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006832175,0.0001859012,0.0005136264,0.0001005312,0.00002668375,0.00000896062,0.0001900468,0.0001162188,0.00003392172],"category_scores_gemma":[0.000007635033,0.0001457883,0.00003589972,0.0002191475,0.00005715086,0.00003787823,0.00002091259,0.00005091802,7.445345e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001768319,"about_ca_system_score_gemma":0.0000376011,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004169488,"about_ca_topic_score_gemma":0.00002387366,"domain_scores_codex":[0.9987541,0.000024103,0.0005619234,0.0001713645,0.0001729695,0.000315486],"domain_scores_gemma":[0.9995681,0.00006881701,0.0001024905,0.0001983979,0.00003286345,0.00002933497],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001695342,0.00003661414,0.000003515617,0.0004357816,0.00009556326,4.70906e-7,0.001159278,0.0003679722,0.9951202,0.002508392,0.000003890553,0.0000987488],"study_design_scores_gemma":[0.0005601689,0.0001559503,0.00002820308,0.00004438197,0.00005606837,5.4382e-7,0.0002479421,0.000108565,0.9981371,0.0004564067,0.00006393938,0.0001407759],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9988452,0.0003744031,0.0002325938,0.00001357255,0.00005947766,0.0003113465,0.0000281705,0.00002785614,0.0001073593],"genre_scores_gemma":[0.99866,0.0009734201,0.00009017321,0.00002220871,0.00002811595,0.000146349,0.00002468134,0.00004626843,0.000008755272],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003016816,"threshold_uncertainty_score":0.5945076,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009214243650423195,"score_gpt":0.1821143550882697,"score_spread":0.1729001114378465,"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."}}