论文标题
可切换原子薄的2D电气从第一原理预测
Switchable Atomically Thin 2D Electrides from First-principles Prediction
论文作者
论文摘要
电气因子限制在空白空间中的电气元素有望用于催化,非线性光学和自旋电子学。但是,电气的应用受环境药物的高化学反应性的限制。在这项工作中,我们报告了一组二维(2D)Moonolayer电气的发现,其电子结构中存在可切换的几乎免费电子(NFE)状态。与传统电气不同的电气不同,这些电气是具有浮动电子的金属,形成了接近费米水平的部分占用带,可切换电气在化学上的活性半导体少得多,持有NFE状态的NFE状态为0.3-1.5 ev,高于费米水平。根据高吞吐量搜索,我们确定了12名拥有如此低能量NFE状态的2D候选人。其中,可以从已知的分层材料中剥落11个2D材料。在外力(例如压缩应变)下,这些因表面图像电势源而导致的NFE状态将被向下推动以越过费米水平。值得注意的是,在2D单层NA $ _2 $ PD $ _3 $ o $ $ _4 $中,可以通过低至3%的压力来实现关键的半导体 - 金属过渡。因此,可切换的2D电气可能会为探索新型量子现象和现代电子设备应用提供理想的平台。
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with the environmental agents. In this work, we report the discovery of a group of two-dimensional (2D) moonolayer electrides with the presence of switchable nearly free electron (NFE) states in their electronic structures. Unlike conventional electrides, which are metals with floating electrons forming the partially occupied bands close to the Fermi level, the switchable electrides are chemically much less active semiconductors holding the NFE states that are 0.3-1.5 eV above the Fermi level. According to a high throughput search, we identified 12 2D candidates that possess such low-energy NFE states. Among them, 11 2D materials can likely be exfoliated from the known layered materials. Under external forces, such as a compressive strain, these NFE states stemming from the surface image potential will be pushed downward to cross the Fermi level. Remarkably, the critical semiconductor-metal transition can be achieved by a strain as low as 3% in 2D monolayer Na$_2$Pd$_3$O$_4$. As such, the switchable 2D electrides may provide an ideal platform for exploring novel quantum phenomena and modern electronic device applications.