The dimensional and hydrogenating effect on the electronic properties of ZnSe nanomaterials: a computational investigation

Physical Chemistry Chemical Physics : PCCP
Xiaodong LvZhongfang Chen

Abstract

We performed a comprehensive first-principles study on the structural and electronic properties of ZnSe two-dimensional (2D) nanosheets and their derived one-dimensional (1D) nanoribbons (NRs) and nanotubes (NTs). Both hexagonal and tetragonal phases of ZnSe (h-ZnSe and t-ZnSe) were considered. The tetragonal phase is thermodynamically more favorable for 2D monolayers and 1D pristine ribbons, in contrast, the hexagonal phase is preferred for the edge-hydrogenated 1D NRs and NTs. The 2D h-ZnSe monolayer is a direct-bandgap semiconductor. Both the pristine zigzag nanoribbons (z-hNRs) and the corresponding edge-hydrogenated NRs gradually convert from the direct-bandgap semiconducting phase into a metallic phase as the ribbon width increases; the pristine armchair nanoribbons (a-hNRs) remain as semiconductors with indirect bandgaps with increasing ribbon width, and edge hydrogenating switches the indirect-bandgap feature to the direct-bandgap character or the metallic character with different edge passivation styles. The 1D h-ZnSe single-walled nanotubes in both armchair and zigzag forms keep the direct-bandgap semiconducting property of the 2D counterpart but with smaller band gaps. For the thermodynamically more favorable t-ZnSe ...Continue Reading

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Software Mentioned

Vienna ab initio simulation package ( VASP )

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