Jump to main content
Jump to site search

Issue 37, 2018
Previous Article Next Article

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

Author affiliations

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 monolayer, the intrinsic direct-bandgap semiconducting character is rather robust: the derived 1D nanoribbons with edges unsaturated or hydrogenated fully, and 1D single-walled nanotubes all preserve the direct-bandgap semiconducting feature. Our systemic study provides deep insights into the electronic properties of ZnSe-based nanomaterials and is helpful for experimentalists to design and fabricate ZnSe-based nanoelectronics.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 15 Jul 2018, accepted on 03 Sep 2018 and first published on 04 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04472D
Citation: Phys. Chem. Chem. Phys., 2018,20, 24453-24464
  •   Request permissions

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

    X. Lv, F. Li, J. Gong and Z. Chen, Phys. Chem. Chem. Phys., 2018, 20, 24453
    DOI: 10.1039/C8CP04472D

Search articles by author

Spotlight

Advertisements