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The effects of transition metal adatoms on the electronic properties of stanene
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2020-07-11 , DOI: 10.1016/j.physe.2020.114365
Jingjin Chen , Zhiyong Wang , Xueqiong Dai , Jianrong Xiao , Mengqiu Long , Tong Chen

The electronic characteristics of transition metal adatoms (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt and Au) adsorbed on monolayer stanene have been investigated by using the first-principles calculations. The results show that the transition metal atoms are energetically favorable at the hollow and top sites of the stanene. Stanene has good adsorption capacity to foreign adsorbed atoms, and the adsorption energy is up to 6.241 eV, which is stronger than that of phosphorene and graphene. For Ni-, Ru- and Pd-adatoms, a narrow bandgap is opened in the monolayer stanene with the bandgap of 109.4 meV, 69.6 meV and 32.4 meV, respectively. The adsorption of Fe, Co, Cu, Ag, and Au adatoms upshifts the Fermi level to the conduction band and causing n-type doping. For the Fe-, Co-, Ru-, Rh- and Os-adsorbed stanene, it can be found that the magnetic moments are 3.144μB, 2.024μB, 2.028μB, 1.007μB and 1.995μB, respectively. Interestingly, for Os-adsorbed stanene, the spin upward is a metal, and the spin down is a semiconductor with 215.5 meV, namely, it shows the half-metallicity. The remaining (Fe-, Co-, Cu-, Ag-, Pt-) adsorbed stanene all exhibit metallic character. Our results indicate that the transition metal adsorption may be pave the way for the study of nanoelectronics and spintronics of stanene.



中文翻译:

过渡金属原子对锡电子性质的影响

利用第一性原理计算研究了过渡金属吸附原子(Fe,Co,Ni,Cu,Ru,Rh,Pd,Ag,Os,Ir,Pt和Au)的电子特性。结果表明,过渡金属原子在锡的中空和顶部位置在能量上是有利的。Stanene对外来吸附原子具有良好的吸附能力,其吸附能高达6.241 eV,比磷烯和石墨烯强。对于Ni,Ru和Pd原子,在单层锡烯中打开了一个窄带隙,其带隙分别为109.4 meV,69.6 meV和32.4 meV。Fe,Co,Cu,Ag和Au原子的吸附将费米能级上移到导带并引起n型掺杂。对于Fe,Co,Ru,Rh和Os吸附的锡,μ,2.024μ,2.028μ,1.007μ 和1.995μ, 分别。有趣的是,对于Os吸附的锡,向上旋转是金属,向下旋转是具有215.5 meV的半导体,即显示半金属性。其余的(铁,钴,铜,银,铂)吸附的锡都具有金属特性。我们的结果表明,过渡金属的吸附可能为锡的纳米电子和自旋电子学的研究铺平道路。

更新日期:2020-07-15
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