Insights into the band gap anomalies of certain bismuth-based chalcogenides through ab initio calculations of structural and electronic properties

Unlike other conventional metal chalcogenides, where the Perdew-Burke-Ernzerhof (PBE) functional tends to underestimate band gaps, bismuth (Bi) chalcogenides, particularly Bi selenides, exhibit a counterintuitive behaviour with band gap predictions that closely align with experimental results. In th...

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Auteurs principaux:	Simeon A. Abolade, Shittu B. Akinpelu, David O. Obada, Syam Kumar R, Akinlolu Akande
Format:	Artigo
Langue:	Inglês
Publié:	Elsevier 2024-09-01
Collection:	Results in Physics
Sujets:	Chalcogenides PBE functional Electronic properties
Accès en ligne:	http://www.sciencedirect.com/science/article/pii/S221137972400576X
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