{"paper":{"title":"Hybrid density functional study of band alignment in ZnO/GaN and ZnO/(Ga1-xZnx)(N1-xOx)/GaN heterostructures","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.optics"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Mingwen Zhao, Shishen Yan, Xiangdong Liu, Xiaopeng Wang, Xiujie He, Yan Xi, Zhenhai Wang","submitted_at":"2012-06-09T07:43:52Z","abstract_excerpt":"The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO/GaN and ZnO/(Ga1-xZnx)(N1-xOx)/GaN heterostructures using a Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. We found that the conventional GGA functionals underestimate not only the band gap but also the band offset of these heterostructures. Using the hybrid functional calculations, we show that the (Ga1-xZnx)(N1-xOx) solid solution has a direct band gap of about 2.608 eV, in"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1206.1913","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":""},"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"}