Bui Viet Q, Le Hung M, Kawazoe Yoshiyuki, Kim Yongho
Department of Applied Chemistry & Institute of Natural Sciences, Kyung Hee University, Yongin-si, Gyonggi-do 17104, Korea.
J Phys Condens Matter. 2017 Jan 11;29(1):015003. doi: 10.1088/0953-8984/29/1/015003. Epub 2016 Nov 10.
In this paper, we propose the use of benzene (Bz) to cover the active site on top of a transition metal atom (Cr/Mn/Fe) adsorbed on the MoS monolayer. Stable configurations of adatom on the MoS surface were predicted using first-principles calculations and their electronic, magnetic properties were investigated. In addition, the influence of vertical electric field on the electronic band structures of the systems was carefully examined. Analyzing the adsorption energies of transition metals given by the PBE calculations, we found that the benzene molecule stabilized the binding of Cr and Mn on the MoS surface, but destabilized the Fe binding by approximately 33% of adsorption energy. The attachment of benzene caused modifications on the total magnetizations of the Cr-MoS and Mn-MoS structures. The Bz-Mn@MoS structure was found to exhibit half-metallicity with 100% spin polarization at the Fermi level. The influence of various degrees of vertical electric field was shown to produce a tensile stress, which altered the lattice parameters and led to band gap narrowing and dramatic shifts of the Fermi level.
在本文中，我们提出使用苯（Bz）覆盖吸附在MoS单层上的过渡金属原子（Cr/Mn/Fe）顶部的活性位点。利用第一性原理计算预测了MoS表面吸附原子的稳定构型，并研究了它们的电子和磁性性质。此外，还仔细研究了垂直电场对系统电子能带结构的影响。通过分析PBE计算给出的过渡金属的吸附能，我们发现苯分子稳定了Cr和Mn在MoS表面的结合，但使Fe的结合不稳定，吸附能降低了约33%。苯的附着对Cr-MoS和Mn-MoS结构的总磁化强度产生了影响。发现Bz-Mn@MoS结构在费米能级处表现出100%自旋极化的半金属性。结果表明，不同程度的垂直电场的影响会产生拉伸应力，从而改变晶格参数，导致带隙变窄和费米能级的显著移动。
