Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

The Tunable Electronic and Optical Properties of Two-Dimensional Bismuth Oxyhalides

Yong Zhou
,
Beitong Cheng
ORCID logo ,
Shuai Huang
,
Xingyong Huang
,
Ruomei Jiang
,
Xule Wang
,
Wei Zhang
,
Baonan Jia
,
Pengfei Lu
* ORCID logo ,
Hai-Zhi Song
* ORCID logo
Version 1 : Received: 13 September 2023 / Approved: 14 September 2023 / Online: 14 September 2023 (11:32:56 CEST)

A peer-reviewed article of this Preprint also exists.

Zhou, Y.; Cheng, B.; Huang, S.; Huang, X.; Jiang, R.; Wang, X.; Zhang, W.; Jia, B.; Lu, P.; Song, H.-Z. The Tunable Electronic and Optical Properties of Two-Dimensional Bismuth Oxyhalides. Nanomaterials 2023, 13, 2798. Zhou, Y.; Cheng, B.; Huang, S.; Huang, X.; Jiang, R.; Wang, X.; Zhang, W.; Jia, B.; Lu, P.; Song, H.-Z. The Tunable Electronic and Optical Properties of Two-Dimensional Bismuth Oxyhalides. Nanomaterials 2023, 13, 2798.

Abstract

Two-dimensional (2D) bismuth oxyhalides (BiOX) have attracted much attention as potential optoelectronic materials. Expecting for their application diversity, we herewith systematically investigate the tunable properties of 2D BiOX by using first principles calculations. Their electronic and optical properties can be modulated by changing the number of monolayers, applying strain, and/or varying the halogen composition. The bandgap shrinks monotonically and approaches the bulk value, the optical absorption coefficient increases, and the absorption spectrum redshifts, as the layer number of 2D BiOX increases. Carrier transport property can be improved by applying tensile strain, and the ability of photocatalytic hydrogen evolution can be obtained by applying compressive strain. General strain engineering will be effective in linearly tune the bandgap of BiOX in a wide strain range. Strain together with halogen composition variation can tune the optical absorption spectrum to be on demand in the range from visible to ultraviolet. It suggests that that 2D BiOX materials have potential serving as tunable novel photodetectors, can be used to improve clean energy techniques, and are prospective in the field of flexible optoelectronics.

Keywords

2D BiOX materials; density function theory; electronic properties; optical properties

Subject

Physical Sciences, Condensed Matter Physics

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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