Molecular Adsorption of NH<sub>3</sub> and NO<sub>2</sub> on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study

Molecular Adsorption of NH<sub>3</sub> and NO<sub>2</sub> on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study

Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO<sub>2</sub> and ZrO<sub>2<...

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Bibliographic Details
Main Authors: Shimeles Shumi Raya, Abu Saad Ansari, Bonggeun Shong
Format: Article
Language:English
Published: MDPI AG 2020-06-01
Series:Nanomaterials
Subjects:
transition metal dichalcogenide
TMDC
molecular adsorption
charge transfer
band gap
Online Access:https://www.mdpi.com/2079-4991/10/6/1215

Internet

https://www.mdpi.com/2079-4991/10/6/1215

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