{"paper":{"title":"Efficiency of band edge optical transitions of 2D monolayer materials: A high-throughput computational study","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mes-hall","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"A. C. Garcia-Castro, A. F. G\\'omez-Bastidas, Karthik Sriram, Oleg Rubel","submitted_at":"2024-09-26T20:59:17Z","abstract_excerpt":"We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential optical emitters, leading to the identification of transition-metal nitrogen halides (ZrNCl, TiNBr, TiNCl) and bismuth chalcohalides (BiTeCl) with optical coupling comparable to or exceeding MoS$_2$. Despite strong in-plane dipole transitions, most two-dimensional materials underperform bulk semiconductors due to the absence of out-of-plane components. To elucid"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2409.18287","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2409.18287/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}