Electronic and magnetic properties of n-type and p-doped MoS2 monolayers
Electronic and magnetic properties of n-type and p-doped MoS2 monolayers
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n型和p型掺杂MoS2单层的电子和磁性
DOI：
10.1039/c5ra27540g
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发表时间：
2016
期刊：
影响因子：
3.9
通讯作者：
Dai Xianqi
中科院分区：
文献类型：
--
作者：
Zhao Xu;Chen Peng;Xia Congxin;Wang Tianxing;Dai Xianqi
用基于密度泛函理论的第一性原理方法研究了MoS_2单分子膜中V和VI族原子取代硫的n型和p型杂质的电子和磁性。计算结果表明，V、VI族原子具有诱导磁性，其磁矩主要来源于掺杂原子的p轨道和邻近的Mo原子的d轨道。N、P、F和I掺杂(或As掺杂)的MoS2具有磁性纳米材料(或金属)特征，而Cl-和Br2-掺杂体系表现出半金属铁磁性(HMF)。此外，形成能的计算还表明，在富钼的实验条件下，V和VI族原子在MoS_2单分子膜中的结合是有利的，并且相对容易。F掺杂体系的形成能最低，而氯掺杂体系的形成能次之。比较而言，掺氯的MoS_2更适合用于自旋注入。这一发现对于在MoS_2纳米结构上实现自旋器件具有重要意义。
The electronic and magnetic properties of n- and p-type impurities by means of group V and VII atoms substituting sulfur in a MoS2 monolayer were investigated using first-principles methods based on density functional theory. Numerical results show that group V and VII atoms can induce magnetic properties, and the magnetic moment mainly originates from the dopant’s p orbital and neighbor Mo atoms’ d orbital. N-, P-, F-, and I-doped (or As-doped) MoS2 exhibits magnetic nanomaterial (or metallic) features, and Cl- and Br-doped systems exhibit half-metallic ferromagnetism (HMF). Moreover, the formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate group V and VII atoms into a MoS2 monolayer under Mo-rich experimental conditions. The formation energy of the F-doped system is the lowest, the next lowest formation energy is obtained in the Cl-doped system. By comparison, Cl-doped MoS2 is more suitable for spin injection. This finding is important for the achievement of spin devices on MoS2 nanostructures.