Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers

Hemant Verma; Abhijeet J. kale; Chandra Prakash; Moussab Harb; Ambesh Dixit

doi:10.1007/s11664-021-09215-w

Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers

Hemant Verma, Abhijeet J. kale, Chandra Prakash, Moussab Harb, Ambesh Dixit

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Abstract

The relevant fundamental properties of Janus WSSe monolayers to photocatalytic water-splitting performance are presented here and investigated using density functional theory. The Janus WSSe monolayer with a direct band gap of 1.75 eV is subjected to biaxial strain, and related optoelectronic properties are investigated. The effect of strain is reflected in band gap change from direct to indirect. Hydrogen evolution reaction (HER) is active all over, whereas oxygen evolution reaction (OER) is active only at 4% and 6% compressive strains. The red- and blue-shifts under tensile and compressive strains, respectively, substantiate possible control over exciton-phonon interaction making it suitable for the water-splitting application. Graphic Abstract: Upon being irradiated by sunlight with sufficient energy, the biaxially strained Janus WSSe monolayer complying with HER/OER requirement produces hydrogen gas along with oxygen as a secondary product.[Figure not available: see fulltext.].

Original language	English (US)
Journal	Journal of Electronic Materials
DOIs	https://doi.org/10.1007/s11664-021-09215-w
State	Published - Sep 29 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-10-11
Acknowledgements: Author Ambesh Dixit acknowledges the funding agency Science & Engineering Research Board (SERB), Department of Science and Technology, Government of India, through project # CRG/2020/004023 for carrying out this work. Hemant Verma acknowledges HPC facilities at IIT Jodhpur and Mr. Ram Milan Sahani, Mr. Sumit Kukreti, Ms. Surbhi Ramawat, Ms. Priyambada Sahoo, Mr. Ram Niwas Kumhar, and Mr. Harsh Jain for their fruitful discussion during the work.

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title = "Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers",

abstract = "The relevant fundamental properties of Janus WSSe monolayers to photocatalytic water-splitting performance are presented here and investigated using density functional theory. The Janus WSSe monolayer with a direct band gap of 1.75 eV is subjected to biaxial strain, and related optoelectronic properties are investigated. The effect of strain is reflected in band gap change from direct to indirect. Hydrogen evolution reaction (HER) is active all over, whereas oxygen evolution reaction (OER) is active only at 4% and 6% compressive strains. The red- and blue-shifts under tensile and compressive strains, respectively, substantiate possible control over exciton-phonon interaction making it suitable for the water-splitting application. Graphic Abstract: Upon being irradiated by sunlight with sufficient energy, the biaxially strained Janus WSSe monolayer complying with HER/OER requirement produces hydrogen gas along with oxygen as a secondary product.[Figure not available: see fulltext.].",

author = "Hemant Verma and kale, {Abhijeet J.} and Chandra Prakash and Moussab Harb and Ambesh Dixit",

note = "KAUST Repository Item: Exported on 2021-10-11 Acknowledgements: Author Ambesh Dixit acknowledges the funding agency Science & Engineering Research Board (SERB), Department of Science and Technology, Government of India, through project # CRG/2020/004023 for carrying out this work. Hemant Verma acknowledges HPC facilities at IIT Jodhpur and Mr. Ram Milan Sahani, Mr. Sumit Kukreti, Ms. Surbhi Ramawat, Ms. Priyambada Sahoo, Mr. Ram Niwas Kumhar, and Mr. Harsh Jain for their fruitful discussion during the work.",

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AU - Prakash, Chandra

AU - Harb, Moussab

AU - Dixit, Ambesh

N1 - KAUST Repository Item: Exported on 2021-10-11 Acknowledgements: Author Ambesh Dixit acknowledges the funding agency Science & Engineering Research Board (SERB), Department of Science and Technology, Government of India, through project # CRG/2020/004023 for carrying out this work. Hemant Verma acknowledges HPC facilities at IIT Jodhpur and Mr. Ram Milan Sahani, Mr. Sumit Kukreti, Ms. Surbhi Ramawat, Ms. Priyambada Sahoo, Mr. Ram Niwas Kumhar, and Mr. Harsh Jain for their fruitful discussion during the work.

PY - 2021/9/29

Y1 - 2021/9/29

N2 - The relevant fundamental properties of Janus WSSe monolayers to photocatalytic water-splitting performance are presented here and investigated using density functional theory. The Janus WSSe monolayer with a direct band gap of 1.75 eV is subjected to biaxial strain, and related optoelectronic properties are investigated. The effect of strain is reflected in band gap change from direct to indirect. Hydrogen evolution reaction (HER) is active all over, whereas oxygen evolution reaction (OER) is active only at 4% and 6% compressive strains. The red- and blue-shifts under tensile and compressive strains, respectively, substantiate possible control over exciton-phonon interaction making it suitable for the water-splitting application. Graphic Abstract: Upon being irradiated by sunlight with sufficient energy, the biaxially strained Janus WSSe monolayer complying with HER/OER requirement produces hydrogen gas along with oxygen as a secondary product.[Figure not available: see fulltext.].

AB - The relevant fundamental properties of Janus WSSe monolayers to photocatalytic water-splitting performance are presented here and investigated using density functional theory. The Janus WSSe monolayer with a direct band gap of 1.75 eV is subjected to biaxial strain, and related optoelectronic properties are investigated. The effect of strain is reflected in band gap change from direct to indirect. Hydrogen evolution reaction (HER) is active all over, whereas oxygen evolution reaction (OER) is active only at 4% and 6% compressive strains. The red- and blue-shifts under tensile and compressive strains, respectively, substantiate possible control over exciton-phonon interaction making it suitable for the water-splitting application. Graphic Abstract: Upon being irradiated by sunlight with sufficient energy, the biaxially strained Janus WSSe monolayer complying with HER/OER requirement produces hydrogen gas along with oxygen as a secondary product.[Figure not available: see fulltext.].

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JO - Journal of Electronic Materials

JF - Journal of Electronic Materials

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Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers

Abstract

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