Theoretical perspective on the electronic, magnetic and optical properties of Zn-doped monolayer SnS2
Theoretical perspective on the electronic, magnetic and optical properties of Zn-doped monolayer SnS2
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Zn掺杂单层SnS2电子、磁学和光学性质的理论视角
DOI：
10.1016/j.apsusc.2016.07.150
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发表时间：
2016
影响因子：
6.7
通讯作者：
Wu Ping
中科院分区：
文献类型：
--
作者：
Sun Lili;Zhou Wei;Liu Yanyu;Yu D;an;Liang Yinghua;Wu Ping
采用密度泛函理论研究了Zn掺杂单层SnS 2的电子、磁性和光学性质。数值结果表明，单层SnS 2可以很容易地通过分裂它的块体晶体合成。此外，相对于富Sn条件，富S条件有利于单层SnS 2中Zn的掺杂.掺杂系统表现出磁性基态，这是由于在费米能级以上形成缺陷态，这些缺陷态是由S-3 p态和少量Sn-4d态之间的杂化引入的。Zn掺杂单层SnS 2也可以实现室温铁磁性。Zn的注入可以提高太阳光谱的吸收效率，特别是在近红外光区。此外，Zn掺杂可以增强单层SnS 2中析氧和析氢反应的光催化活性。
The electronic, magnetic and optical properties of Zn-doped monolayer SnS2have been theoretically investigated with the density functional theory. Numerical results reveal that monolayer SnS2can be easily synthesized by cleaving its bulk crystal. Besides, the Zn doping in monolayer SnS2is energetically favored under the S-rich with respect to the Sn-rich condition. The doped system exhibits the magnetic ground states due to the formation of defect states above the Fermi level, which are introduced by the hybridization between S-3pstates and a small amount of Sn-4dstates. The room temperature ferromagnetism can also be realized in Zn-doped monolayer SnS2. The injection of Zn can enhance the absorption efficiency of solar spectrum, especially in the near-infrared light region. Moreover, the Zn doping can enhance the photocatalytic activity for both the oxygen and hydrogen evolution reactions in the monolayer SnS2.