Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study
Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study
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不完美单层 MoS2 中由掺杂 N 和 S-S 双空位组成的三聚体大大增强了红外吸收：第一原理研究
DOI：
10.1016/j.apsusc.2018.12.136
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发表时间：
2019-01
影响因子：
6.7
通讯作者：
Hong Aijun
中科院分区：
文献类型：
--
作者：
Hong Aijun
本论文采用第一性原理方法，系统地研究了理想单层MoS 2（M）、S空位M（M@SV）、S位N掺杂M（M@ND）和S空位和S位N掺杂M（M@V-D）的晶体结构、电子结构和光吸收性质。结果表明，N原子倾向于位于Mo和S层之间，在原位留下一个空位，形成间隙N原子。因此，间隙N原子和S空位构成NI-VS二聚体。我们研究了具有五种原子构型的M@V-D，并找到了具有NI-VS-VStrimer的最稳定结构。结果表明，稳定的M@V-D体系在最远红外区的吸光度明显高于其它体系。结果表明，稳定的M@V-D的红外吸收的大幅增强主要归因于三聚体晶体结构所决定的特殊电子结构。认为M@V-D是一种很有前途的红外材料。
In this study, we systematically study on crystal and electronic structures and optical absorption properties of perfect monolayer MoS2(M), M with S vacancy (M@SV), M with N doping at S site (M@ND) and M with both S vacancy and N doping at S site (M@V-D) using first-principles method. It is showed that the N atom is tend to located between Mo and S layers, leaving one vacancy at original site, to form interstitial N atom. Thus, the interstitial N atom and the S vacancy make up the NI-VSdimer. We study M@V-D with five atomic configurations and find the most stable structure having the NI-VS-VStrimer. It is showed that the absorbance for the stable M@V-D in the most infrared region is obviously higher than that for the other systems. It is revealed that large enhancement of infrared absorption for the stable M@V-D is mainly attributable to the special electronic structure determined by the crystal structure with the trimer. It is considered that M@V-D could be the promising candidate for infrared materials.
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