Wide-bandgap semiconductor of three-dimensional unconventional stoichiometric NaCl2 crystal
chinaxiv(2024)
Abstract
The expanding applications call for novel new-generation wide-bandgap
semiconductors. Here, we show that a compound only composed of the ordinary
elements Na and Cl, namely three-dimensional NaCl2 crystal, is a wide-bandgap
semiconductor. This finding benefits from the breaking of conventional
stoichiometry frameworks in the theoretical design, leading to the discovery of
three-dimensional XY2 (X = Na, Li, K; Y = Cl, F, Br, I) crystals, with covalent
bonds of Y pairs inducing the wide bandgap from 2.24 to 4.45 eV. Crucially,
such an unexpected NaCl2 crystal was successfully synthesized under ambient
conditions. The unconventional stoichiometric strategy with other chemical
elements potentially yields more wide-bandgap semiconductors, offering the
capability for bandgap tuning. These unconventional stoichiometric materials
may also exhibit superconductivity, transparent inorganic electrides,
high-energy-density, and beyond.
MoreTranslated text
Key words
Wide-bandgap semiconductors,Three-dimensional XY2 crystals,Unconventional stoichiometric strategy
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