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:
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