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Switchable two-dimensional electrides: A first-principles study
Physical Review B ( IF 3.7 ) Pub Date : 2021-03-02 , DOI: 10.1103/physrevb.103.125103
Xuhui Yang , Kevin Parrish , Yan-Ling Li , Baisheng Sa , Hongbing Zhan , Qiang Zhu

Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics, and spin electronics. However, the application of electrides is limited by their high chemical reactivity. In this paper, we report a group of chemically stable monolayer electrides with the presence of switchable nearly free electron (NFE) states in their electronic structures. Unlike conventional electrides, which are metals with floating electrons forming the bands crossing the Fermi level, the switchable electrides are semiconductors holding the NFE states close to the Fermi level. According to a high-throughput search, we identified 11 candidate materials with low-energy NFE states that can likely be exfoliated from the known layered materials. Under external strain, these NFE states, stemming from the surface image potential, will be pushed downward to cross the Fermi level. The critical semiconductor-metal transition can be achieved by a strain within 10% in several monolayer materials. These switchable electrides may provide an ideal platform for exploring quantum phenomena and modern electronic device applications.

中文翻译:

可切换的二维电子:第一性原理研究

带有过量阴离子电子的电子化合物被限制在其空的空间中,有望用于催化,非线性光学和自旋电子学中。然而,驻极体的应用受到其高化学反应性的限制。在本文中,我们报告了一组化学稳定的单层电子,在其电子结构中存在可切换的近自由电子(NFE)状态。与传统的电子化合物不同,传统的电子化合物是具有形成穿过费米能级的能带的浮动电子的金属,可切换的电子化合物是保持NFE态接近费米能级的半导体。根据高通量搜索,我们确定了11种具有低能量NFE状态的候选材料,这些材料很可能会从已知的分层材料中剥落。在外部压力下,这些NFE状态 源自表面图像电势的信号将被向下推动以穿过费米能级。在几种单层材料中,可以通过10%以内的应变来实现关键的半导体-金属过渡。这些可切换的电子可能为探索量子现象和现代电子设备应用程序提供理想的平台。
更新日期:2021-03-02
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