杰纳斯
铁磁性
阳离子聚合
价(化学)
价电子
化学
带隙
电子结构
结晶学
材料科学
锆
凝聚态物理
电子
纳米技术
计算化学
无机化学
物理
光电子学
有机化学
高分子化学
量子力学
作者
Yun Chen,Jingyu He,Shijie Wang,Yuan Ping Feng,Jun Zhou
标识
DOI:10.1016/j.jallcom.2022.167417
摘要
Conventional two-dimensional (2D) Janus materials are featured by the different anions on the two sides of the structures. In this work, we report a new type of Janus structures, Janus electrenes with different cation layers. By substituting one of the two zirconium cation layers in Zr2Cl2 with group I to III elements, we generated nine Janus 2D materials ZrXCl2, where X = Na, K, Rb, Ca, Sr, Ba, Sc, Y or La. The phonon spectra demonstrate the dynamical stability of ZrScCl2, ZrYCl2 and ZrCaCl2, confirming the feasible formation of cationic Janus electrenes. Interestingly, the different groups of Janus structures have dramatically different electronic and magnetic properties. While the substitution of group III elements introduces ferromagnetic anionic electrons to the ZrXIIICl2 systems, ZrXIICl2 are semiconductors with band gaps of around 0.2 eV with flat valence bands (band width from 175 to 234 meV), and ZrXICl2 are ferromagnetic half-metals. Our results open up a new dimension of freedom to effectively tune the electronic and magnetic properties of electrenes, paving the way for their novel applications.
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