skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
 [1]; ORCiD logo [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
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1493671
DOE Contract Number:  
AC05-00OR22750; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 5; Journal Issue: 18; Journal ID: ISSN 2050-7526
Country of Publication:
United States
Language:
English

Citation Formats

Zhou, Jia, and Wu, Xiaohong. The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide. United States: N. p., 2017. Web. doi:10.1039/c7tc00808b.
Zhou, Jia, & Wu, Xiaohong. The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide. United States. doi:10.1039/c7tc00808b.
Zhou, Jia, and Wu, Xiaohong. Sun . "The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide". United States. doi:10.1039/c7tc00808b.
@article{osti_1493671,
title = {The effect of atomic arrangement on photoabsorption of freestanding double-layer honeycomb sheets of zinc selenide},
author = {Zhou, Jia and Wu, Xiaohong},
abstractNote = {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.},
doi = {10.1039/c7tc00808b},
journal = {Journal of Materials Chemistry C},
issn = {2050-7526},
number = 18,
volume = 5,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013

  • Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou
  • ACS Nano, Vol. 7, Issue 4, p. 2898-2926
  • DOI: 10.1021/nn400280c

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005

  • Novoselov, K. S.; Geim, A. K.; Morozov, S. V.
  • Nature, Vol. 438, Issue 7065, p. 197-200
  • DOI: 10.1038/nature04233