{"paper":{"title":"Absolute Reference Energy to Realign the Band-edges of Inorganic Semiconductors Using First-principles Calculations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"St\\`ephane Jobic, Tilak Das, Xavier Rocquefelte","submitted_at":"2018-12-04T09:35:51Z","abstract_excerpt":"The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical methodology is proposed based on plane-wave calculations as implemented within state-of-art density functional theory. We have studied some of inorganic binary semiconductors, including both oxides and non-oxides, as for example rutile- and anatase TiO2, wurtzite ZnO, rutile SnO2, blende phase of GaP, GaAs, InP, ZnTe, CdS, CdSe, and SiC, those are well known and qualitatively important for photoelectrochemical, optoelec"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1812.01293","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":""},"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"}