Origin of Metallic Nature of Na3N,Journal of the American Chemical Society

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Origin of Metallic Nature of Na3N
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-12-24 , DOI: 10.1021/jacs.0c11047
Hiroshi Mizoguchi ₁ , Sang-Won Park _{1,

2} , Takayoshi Katase ₃ , Grigori V. Vazhenin ₄ , Junghwan Kim ₂ , Hideo Hosono _{1,

2}

Affiliation

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.

中文翻译：

Na3N金属性质的起源

在无机包合物中，内腔空间很少影响框架的电子结构。我们报告说，无论简单代表性元素的化学计量化学成分如何，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腔的存在导致的带隙坍塌。我们通过碱金属的等离子体辅助氮化合成了 Na3N，漫反射测量表明它具有金属性质。将氮引入 Na 金属会导致 Na + 离子和结晶腔的形成。前者增加了 Na+ 离子的晶格密度，形成了宽的 Na 3s 导带。后者与 Na 3s 波段相互作用以增强带宽，导致带隙坍塌。Na3N 是一种独特的氮化物，具有电子活性腔空间。

更新日期：2020-12-24

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