Origin of Metallic Nature of Na3N
Origin of Metallic Nature of Na3N
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Na3N金属性质的起源
DOI：
10.1021/jacs.0c11047
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发表时间：
2021
影响因子：
15
通讯作者：
Hosono Hideo
中科院分区：
文献类型：
--
作者：
Mizoguchi Hiroshi;Park Sang-Won;Katase Takayoshi;Vazhenin Grigori V.;Kim Junghwan;Hosono Hideo
在无机包合物中，内腔空间很少影响骨架的电子结构。我们报告说，无论简单代表性元素的化学计量化学组成如何，反ReO3型化合物Na3N都具有金属性质，并且这种不寻常的性质源于由于晶体空腔的存在而导致的带隙塌陷。我们通过碱金属的等离子体辅助氮化合成了 Na3N，漫反射测量表明其具有金属性质。将氮引入到Na金属中诱导了Na+离子和晶体空腔的形成。前者增加了Na+离子晶格的密度，形成较宽的Na 3s 导带。后者与Na 3s 能带相互作用以增强带宽，导致带隙崩溃。 Na3N是一种独特的氮化物，具有电子活性腔空间。
Among inorganic clathrates, the inner cavity space rarely affects the electronic structure of the framework. We report that the anti-ReO3-type compound Na3N has a metallic nature irrespective of the stoichiometric chemical composition of simple representative elements and that this unusual nature originates from the collapse of the bandgap owing to the presence of a crystallographic cavity. We synthesized Na3N by the plasma-assisted nitridation of alkali metals, and diffuse reflectance measurements indicated a metallic nature. The introduction of nitrogen into the Na metal induced the formation of both the Na+ion and the crystallographic cavity. The former increased the density of the lattice of Na+ions to form a wide Na 3s conduction band. The latter interacted with the Na 3s band to enhance the bandwidth, resulting in the collapse of the bandgap. Na3N is a unique nitride, which possesses an electronically active cavity space.