含有一维 [Ba3N]3+ 链的三维电极的第一性原理研究,ACS Omega

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含有一维 [Ba3N]3+ 链的三维电极的第一性原理研究
ACS Omega ( IF 3.7 ) Pub Date : 2022-04-06 , DOI: 10.1021/acsomega.2c00956
Xiangyu Zhang _{1,

2,

3} , Yunlei Chen ₄ , Yongfang Sun _{1,

2,

3} , Tian-Nan Ye ₅ , Xiao-Dong Wen _{1,

2,

3}

Affiliation

Electrides是一种独特的电子作为阴离子的化合物，具有高电子迁移率和低功函数，这使得它们在电子器件和高性能催化剂中的应用前景广阔。新型电子化合物的发现和电子化合物家族的扩展对其具有广阔的应用前景具有重要意义。在此，我们通过结合晶体结构数据库搜索和第一性原理电子结构分析报告了四种三维 (3D) 电子化合物。含一维 (1D) [Ba ₃ N] ³⁺的亚氮化物（Ba ₃ N 、LiBa ₃ N、NaBa ₃ N 和 Na ₅ Ba _{3 N）}链首次被确定为 3D 电子化合物。阴离子电子被限制在 Ba ₃ N 、LiBa ₃ N、NaBa ₃ N 和 Na ₅ Ba ₃ N 的 3D 间隙空间中。有趣的是，随着 Na 含量的增加，Na ₅ Ba ₃ N 的多余电子发挥了两个作用。金属键和阴离子电子的作用。因此，含 1D [Ba ₃ N] ^{3+的亚氮化物}链可以被视为一个新的 3D 电子化合物家族，其中阴离子电子驻留在 3D 间隙空间中并提供传导路径。这些材料不仅是可实验合成的 3D 电子化合物，而且有望剥离成先进的 1D 纳米线材料。此外，我们的工作提出了一种基于一个父框架（如 [Ba ₃ N] ³⁺链）的新型电子化合物的发现策略，这将加速从晶体结构数据库中挖掘电子化合物。

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First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba3N]3+ Chains

Electrides, a unique type of compound where electrons act as anions, have a high electron mobility and a low work function, which makes them promising for applications in electronic devices and high-performance catalysts. The discovery of novel electrides and the expansion of the electride family have great significance for their promising applications. Herein, we reported four three-dimensional (3D) electrides by coupling crystal structure database searches and first-principles electronic structure analysis. Subnitrides (Ba₃N, LiBa₃N, NaBa₃N, and Na₅Ba₃N) containing one-dimensional (1D) [Ba₃N]³⁺ chains are identified as 3D electrides for the first time. The anionic electrons are confined in the 3D interstitial space of Ba₃N, LiBa₃N, NaBa₃N, and Na₅Ba₃N. Interestingly, with the increase of Na content, the excess electrons of Na₅Ba₃N play two roles of metallic bonding and anionic electrons. Therefore, the subnitrides containing 1D [Ba₃N]³⁺ chains can be regarded as a new family of 3D electrides, where anionic electrons reside in the 3D interstitial spaces and provide a conduction path. These materials not only are experimentally synthesizable 3D electrides but also are promising to be exfoliated into advanced 1D nanowire materials. Furthermore, our work suggests a discovery strategy of novel electrides based on one parent framework like [Ba₃N]³⁺ chains, which would accelerate the mining of electrides from the crystal structure database.

更新日期：2022-04-06

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