Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes.
Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes.
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二维半金属和半导体稀土基 MXene
DOI：
10.1021/acsomega.2c03964
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发表时间：
2022-11-15
期刊：
影响因子：
4.1
通讯作者：
Du, Shiyu
中科院分区：
文献类型：
--
作者：
Bai, Xiaojing;Xue, Yuanbin;Luo, Kan;Chen, Ke;Huang, Qing;Zha, Xian-Hu;Du, Shiyu
MXenes作为二维材料的一个大家族，近年来引起了人们的广泛关注。对于更多功能的应用，确定新的MXene成员具有重要意义。在这里，我们从理论上将MXene的M元素扩展到镧系。基于密度泛函理论计算，研究了裸镧系元素碳化物M2 C（M = Ce、Pr、Nd、Sm、Eu、Gd、Tb、Dy、Ho、Er、Tm和Yb）以及相应的氟和羟基封端构型。研究的大多数氟和羟基封端的MXene是半金属。具体而言，在半金属Eu 2CF 2中，自旋下降态显示出大于2 eV的带隙，这意味着这种配置在自旋产生和注入中的潜在应用。Gd 2CT 2（T = F和OH）都是磁性半导体。前者的间接带隙为1.38 eV，而后者的直接带隙为0.882 eV。这两种构型也显示出大于13.7 μB/晶胞的大磁矩。所有羟基封端的MXene成员都显示出相对较低的功函数，在Tm 2C（OH）2中测定的最低值为1.46 eV。这些预测的电子性质意味着镧系元素基MXene可能在自旋电子学，信息存储，近红外探测器，场效应晶体管和场发射阴极中具有潜在的应用。
As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. For more functional applications, it is of great significance to determine new MXene members. Here, we theoretically expand the M elements of MXenes to the lanthanide series. Based on density functional theory calculations, the bare lanthanide-based carbides M2C (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) and the corresponding fluorine- and hydroxyl-terminated configurations are investigated. Most of the fluorine- and hydroxyl-terminated MXenes investigated are half-metals. Specifically, in the half-metallic Eu2CF2, the spin-down states show a band gap larger than 2 eV, implying this configuration’s potential applications in spin generation and injection. Both Gd2CT2 (T = F and OH) are magnetic semiconductors. The former shows an indirect band gap of 1.38 eV, while the latter presents a direct one of 0.882 eV. These two configurations also show large magnetic moments higher than 13.7 μB per unit cell. All the hydroxyl-terminated MXene members show relatively low work functions, with the lowest value of 1.46 eV determined in Tm2C(OH)2. These predicted electronic properties imply that the lanthanide-based MXenes could have potential applications in spintronics, information storage, near-infrared detectors, field effect transistors, and field emitter cathodes.
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