The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide

Zhou, Jia; Wu, Xiaohong

doi:10.1039/c7tc00808b

Title: The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/c7tc00808b· OSTI ID:1493671

Zhou, Jia ^[1];

^[1]

Harbin Inst. of Technology (China). MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage and School of Chemistry and Chemical Engineering

The recently synthesized freestanding four-atom-thick double-layer sheet of ZnSe is a promising material for next-generation ultrathin optoelectronic nanodevices. In this theoretical work, we report two other novel double-layer sheets of ZnSe, with similar stability but distinct structures. These two new double-layer sheets of ZnSe could be considered by cutting along the wurtzite (WZ) bulk instead of the zinc blende (ZB) bulk. All these three layered sheets demonstrate a significantly strong quantum confinement effect, showing a large enhancement of the band gap compared with their three-dimensional (3D) bulks, by state-of-the-art calculations based on quasiparticle GW and the Bethe–Salpeter equation. Furthermore, the optical absorbance shows that the atomic arrangements of these three double-layer sheets of ZnSe play a significant role in the respective distinct photoabsorption behaviors, potentially important for a wealth of applications including solar water splitting.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22750; AC02-05CH11231

OSTI ID:: 1493671

Journal Information:: Journal of Materials Chemistry C, Vol. 5, Issue 18; ISSN 2050-7526

Country of Publication:: United States

Language:: English

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