Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness

2D layered transition metal dichalcogenides (TMDC) structurized in hexagonal 2H c phase possess space group P63/mmc and graphite‐type morphology (e.g., WS2 bulk), as well as strong chemical bonds and weak coupling between S‐W‐S three‐plane monolayers (MLs). Ab initio calculations on pristine WS2 (00...

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Veröffentlicht in:	Physica status solidi. PSS-RRL. Rapid research letters 2019-01, Vol.13 (1), p.n/a
Hauptverfasser:	Bocharov, Dmitry, Piskunov, Sergei, Zhukovskii, Yuri F., Evarestov, Robert A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Chemical bonds Conduction bands Crystal defects CRYSTAL14 code Density functional theory Electronic structure electronic structure calculations Energy gap Graphene graphene‐like WS2 nanolayers hybrid HSE06 Hamiltonian Mathematical analysis Morphology Organic chemistry Oxidation Photocatalysis Point defects Thickness Transition metal compounds Tungsten disulfide Valence band Visible spectrum
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