Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap

Lei Li, Pengfei Li, Ning Lu, Jun Dai, Xiao Cheng Zeng

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

2D material with tunable direct bandgap in the intermediate region (i.e., ≈2–3 eV) is key to the achievement of high efficiency in visible-light optical devices. Herein, a simulation evidence of structure transition of monolayer ZnSe from the experimental pseudohexagonal structure to the tetragonal structure (t-ZnSe) under lateral pressure is shown, suggesting a possible fabrication route to achieve the t-ZnSe monolayer. The as-produced t-ZnSe monolayer exhibits highly tunable bandgap under the biaxial strains, allowing strain engineering of t-ZnSe's bandgap over a wide range of 2–3 eV. Importantly, even under the biaxial strain up to 7%, the t-ZnSe monolayer still keeps its direct-gap property in the desirable range of 2.40–3.17 eV (corresponding to wavelength of green light to ultraviolet). The wide-range tunability of direct bandgap appears to be a unique property of the t-ZnSe monolayer, suggesting its potential application as a light-emitting 2D material in red–green–blue light emission diodes or as complementary light-absorption material in the blue–yellow region for multijunction solar cells. The straddling of the band edge of the t-ZnSe monolayer over the redox potential of water splitting reaction also points to its plausible application for visible-light-driven water splitting.

Original languageEnglish (US)
Article number1500290
JournalAdvanced Science
Volume2
Issue number12
DOIs
StatePublished - 2015

Keywords

  • light emitting and absorption
  • strain engineering
  • tetragonal ZnSe monolayer
  • wide-range tunable direct bandgap

ASJC Scopus subject areas

  • Medicine (miscellaneous)
  • Chemical Engineering(all)
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)
  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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