Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

Priyanka Garg; Sourabh Kumar; Indrani Choudhuri; Arup Mahata; Biswarup Pathak

doi:10.1021/acs.jpcc.6b01622

Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

Priyanka Garg, Sourabh Kumar, Indrani Choudhuri, Arup Mahata, Biswarup Pathak

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

109 Scopus citations

Abstract

Two-dimensional (2D) stable CdS monolayer sheets are proposed using the state-of-the-art theoretical calculations. Three different conformers (planar, distorted, and buckled) are predicted which are separated by low energy barriers. These monolayer sheets are not only thermodynamically, mechanically, and dynamically stable but also can withstand temperature as high as 1000 K. Band edge alignment of these monolayer sheets and bulk CdS is done with respect to the water oxidation and reduction potential to evaluate their photocatalytic activities. Here we show a planar CdS monolayer sheet is the most promising material for visible light photocatalysis and can be used for electronic and optoelectronic devices.

Original language	English (US)
Pages (from-to)	7052-7060
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	13
DOIs	https://doi.org/10.1021/acs.jpcc.6b01622
State	Published - Apr 21 2016

Bibliographical note

Funding Information:
We thank IIT Indore for the lab and computing facilities. This work is supported by Council of Scientific and Industrial Research [CSIR, Grant 01(2723)/13/EMR(II)], New Delhi. P.G., I.C., and A.M. thank MHRD and S.K. thanks UGC for the research fellowship.

Publisher Copyright:
© 2016 American Chemical Society.

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abstract = "Two-dimensional (2D) stable CdS monolayer sheets are proposed using the state-of-the-art theoretical calculations. Three different conformers (planar, distorted, and buckled) are predicted which are separated by low energy barriers. These monolayer sheets are not only thermodynamically, mechanically, and dynamically stable but also can withstand temperature as high as 1000 K. Band edge alignment of these monolayer sheets and bulk CdS is done with respect to the water oxidation and reduction potential to evaluate their photocatalytic activities. Here we show a planar CdS monolayer sheet is the most promising material for visible light photocatalysis and can be used for electronic and optoelectronic devices.",

author = "Priyanka Garg and Sourabh Kumar and Indrani Choudhuri and Arup Mahata and Biswarup Pathak",

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AU - Mahata, Arup

AU - Pathak, Biswarup

N1 - Funding Information: We thank IIT Indore for the lab and computing facilities. This work is supported by Council of Scientific and Industrial Research [CSIR, Grant 01(2723)/13/EMR(II)], New Delhi. P.G., I.C., and A.M. thank MHRD and S.K. thanks UGC for the research fellowship. Publisher Copyright: © 2016 American Chemical Society.

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AB - Two-dimensional (2D) stable CdS monolayer sheets are proposed using the state-of-the-art theoretical calculations. Three different conformers (planar, distorted, and buckled) are predicted which are separated by low energy barriers. These monolayer sheets are not only thermodynamically, mechanically, and dynamically stable but also can withstand temperature as high as 1000 K. Band edge alignment of these monolayer sheets and bulk CdS is done with respect to the water oxidation and reduction potential to evaluate their photocatalytic activities. Here we show a planar CdS monolayer sheet is the most promising material for visible light photocatalysis and can be used for electronic and optoelectronic devices.

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Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

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