Wide-bandgap semiconductor of three-dimensional unconventional stoichiometric NaCl2 crystal

Subjects: Physics >> Condensed Matter: Structural, Mechanical and Thermal Properties submitted time 2024-06-04

Siyan Gao Junlin Jia Xu Wang Yue-Yu Zhang Yijie Xiang Pei Li Ruobing Yi Xuchang Su Guosheng Shi Feifei Qin Yi-Feng Zheng Lei Chen Yu Qiang Junjie Zhang Lei Zhang Haiping Fang

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.
 

Peer Review Status:Awaiting Review

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