BiOCl/group-IV Xene bilayer heterojunctions: stability and electronic and photocatalytic properties

Vertical van der Waals heterojunctions (HJs) composed of a photocatalytic star material BiOCl monolayer and group-IV Xene monolayer (silicene, germanene etc. ) were studied by using first-principles calculations. Formation energy analysis and molecular dynamics simulation show that the BiOCl/Xene bi...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-06, Vol.23 (23), p.13323-1333
Hauptverfasser:	Lu, Jiating, Zhang, Xi, Feng, Leihao, Gong, Dan, Nie, Ya, Xiang, Gang
Format:	Artikel
Sprache:	eng
Schlagworte:	Bilayers Charge density Charge transfer Cones Current carriers Dispersion curve analysis Energy bands First principles Free energy Heat of formation Heterojunctions Molecular dynamics Monolayers Photocatalysis Room temperature Separation Silicene Two dimensional materials
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