{"paper":{"title":"Tunable direct bandgap and optical response in \\ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation","license":"http://creativecommons.org/publicdomain/zero/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Anne Justine Etindele, Chetty Nithaya, Jean-Pierre Tchapet Njafa, Kevin Ndang Amassa, Serge Guy Nana Engo","submitted_at":"2025-06-02T09:20:39Z","abstract_excerpt":"This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \\ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using density functional theory (DFT). We establish that these alloys are thermodynamically stable and maintain the characteristic 2H crystal structure with minimal structural perturbation upon alloying. A key finding is the preservation of a direct bandgap at the $K$-point across all compositions. This gap exhibits continuous tunability, increasing near-monotonically "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2506.01464","kind":"arxiv","version":1},"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/2506.01464/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"}