2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility: Theoretical prediction

Abdul Jalil; Syed Zafar Ilyas; Simeon Agathopoulos; Ali Qureshi; Ishaq Ahmed; Tingkai Zhao

doi:10.1016/j.apsusc.2021.150588

2D CoGeSe₃ monolayer as a visible-light photocatalyst with high carrier mobility: Theoretical prediction

Abdul Jalil
, Syed Zafar Ilyas
, Simeon Agathopoulos
, Ali Qureshi
, Ishaq Ahmed
, Tingkai Zhao

School of Materials Sience and Engineering

Northwestern Polytechnical University Xian
Allama Iqbal Open University
University of Ioannina
National Center for Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The production of hydrogen fuel by photocatalytic water splitting is a hot issue in solar-energy harvesting technologies. An ideal photocatalyst should display suitable band gap, adequate band-edge position, and high carrier mobility. In this paper, first-principles calculations were used to reveal the potential of 2D CoGeSe₃ monolayer as a promising photocatalyst in water splitting. Indeed, this monolayer demonstrates good dynamic and thermal stability, is insoluble in water, and can easily be synthesized. Its band gap anticipates visible- and ultraviolet-light absorption (at ~10⁵ cm⁻¹). The electron and hole mobility is 601 and 509 cm²V⁻¹s⁻¹, respectively. Good matching to the water redox potential in the neutral pH of water is also manifested.

Original language	English
Article number	150588
Journal	Applied Surface Science
Volume	565
DOIs	https://doi.org/10.1016/j.apsusc.2021.150588
State	Published - 1 Nov 2021

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

DFT Study
Mobility
Molecular dynamics
Photo-catalysis
Stability

Access to Document

10.1016/j.apsusc.2021.150588

Cite this

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title = "2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility: Theoretical prediction",

abstract = "The production of hydrogen fuel by photocatalytic water splitting is a hot issue in solar-energy harvesting technologies. An ideal photocatalyst should display suitable band gap, adequate band-edge position, and high carrier mobility. In this paper, first-principles calculations were used to reveal the potential of 2D CoGeSe3 monolayer as a promising photocatalyst in water splitting. Indeed, this monolayer demonstrates good dynamic and thermal stability, is insoluble in water, and can easily be synthesized. Its band gap anticipates visible- and ultraviolet-light absorption (at \textasciitilde{}105 cm−1). The electron and hole mobility is 601 and 509 cm2V−1s−1, respectively. Good matching to the water redox potential in the neutral pH of water is also manifested.",

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author = "Abdul Jalil and \{Zafar Ilyas\}, Syed and Simeon Agathopoulos and Ali Qureshi and Ishaq Ahmed and Tingkai Zhao",

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T1 - 2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility

T2 - Theoretical prediction

AU - Jalil, Abdul

AU - Zafar Ilyas, Syed

AU - Agathopoulos, Simeon

AU - Qureshi, Ali

AU - Ahmed, Ishaq

AU - Zhao, Tingkai

PY - 2021/11/1

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AB - The production of hydrogen fuel by photocatalytic water splitting is a hot issue in solar-energy harvesting technologies. An ideal photocatalyst should display suitable band gap, adequate band-edge position, and high carrier mobility. In this paper, first-principles calculations were used to reveal the potential of 2D CoGeSe3 monolayer as a promising photocatalyst in water splitting. Indeed, this monolayer demonstrates good dynamic and thermal stability, is insoluble in water, and can easily be synthesized. Its band gap anticipates visible- and ultraviolet-light absorption (at ~105 cm−1). The electron and hole mobility is 601 and 509 cm2V−1s−1, respectively. Good matching to the water redox potential in the neutral pH of water is also manifested.

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KW - Mobility

KW - Molecular dynamics

KW - Photo-catalysis

KW - Stability

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DO - 10.1016/j.apsusc.2021.150588

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