Ahmad, S. and Idrees, M. and Khan, F. and Nguyen, C.V. and Ahmad, I. and Amin, B. (2021) Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure. Chemical Physics Letters, 776: 138689. ISSN 92614
Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSeHfSSe .pdf
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Abstract
We investigated the effects of biaxial strain on electronic structure of ZrS2, ZrSe2, HfS2, HfSe2, ZrSSe and HfSSe monolayers. Similar to ZrS2, ZrSe2, HfS2, HfSe2 monolayers, Janus ZrSSe and HfSSe monolayers are indirect bandgap semiconductors. Tensile strain of 6(8)% transform ZrSSe(HfSSe) monolayer to direct bandgap semiconductor. Based on the calculation of binding energies and interlayer distance staking-(c) is found to be the most stable configuration for ZrSSe/HfSSe vdW heterostructure. Unstrained ZrSSe/HfSSe vdW heterostructure in staking-(c) is a type-II indirect bandgap semiconductor. Valence and conduction band edges show that under tensile strain ZrSSe, HfSSe and ZrSSe/HfSSe vdW heterostructure are efficient photocatalysts. © 2021 Elsevier B.V.
| Item Type: | Article |
|---|---|
| Divisions: | Faculties > Faculty of Mechanical Engineering |
| Identification Number: | 10.1016/j.cplett.2021.138689 |
| Uncontrolled Keywords: | Binding energy; Energy gap; Hafnium compounds; Heterojunctions; Monolayers; Selenium compounds; Sulfur compounds; Tensile strain; Van der Waals forces; Zirconium compounds; Band-gap semiconductors; Biaxial strains; Electronic.structure; Energy; Indirect bandgap semiconductors; Interlayer distance; Janus monolayer; Strain engineering; Van der Waal; Vdw heterostructure; Electronic structure |
| Additional Information: | Language of original document: English. |
| URI: | http://eprints.lqdtu.edu.vn/id/eprint/8605 |
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