MoS_2纳米结构的应力调控和应用
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- 英文论文题名：Strain-Controlled MoS_2 Nanostructures and Applications
- 论文作者：李伟峰 ; 张刚 ; 周如鸿
- 英文论文作者：Weifeng Li ; Gang Zhang ; Ruhong Zhou ; School for Radiological and Interdisciplinary Sciences ; Soochow University ; Institute of High Performance Computing ; A*STAR ; IBM Thomas J.Watson Research Center ; Yorktown Heights
- 年：2016
- 作者机构：苏州大学放射医学及交叉学科研究院;Institute of High Performance Computing, A*STAR;IBM Thomas J. Watson Research Center, Yorktown Heights;
- 论文关键词：二硫化钼 ; 应力调控 ; 第一性原理计算 ; 分子动力学模拟
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TQ136.12;TB383.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：2
- 文件大小：258k
- 原文格式：D
- 会议级别：全国
摘要
二硫化钼是一类新兴的二维纳米材料,具有良好的结构稳定性和优异的电子性质。其片层结构包含三个亚层:最外侧的硫原子层和内部的钼原子层。与石墨烯相比,这种独特的结构使得二硫化钼具有更小的杨氏模量,从而使应力调控二硫化钼的结构和电子性质更加容易。在本工作中,通过基于密度泛函理论的第一性原理计算和经典力场的分子动力学模拟,我们分别研究了应力调控的二硫化钼纳米管的电子性质改变和带有纳米微孔的二硫化钼分子筛对海水中盐离子的有效过滤。我们发现,二硫化钼纳米管的能带隙对应力拉伸具有线性相应,同时扶手椅型纳米管可以发生半导体——导体的转变。在另外,在二硫化钼对盐离子过滤的研究中,我们发现应力拉伸可以有效控制二硫化钼分子筛器件的开关状态。分子筛对水具有很高的通过率,而有效阻隔盐离子的通过,因此是一种高效的应力控制的分子筛器件。
MoS_2 is a newly developed two-dimensional nanomaterial with high structural stability and novel electronic properties. Its monolayered structure consists of three sub-layers: the outmost S layers and inner Mo layer. Compared to graphene, MoS_2 has a significantly low Young's modulus, making the regulation of its structure and electronic properties of MoS_2 materials by applying strain easier. In our work, we have studied two model systems: 1) the electronic structure of MoS_2 nanotubes and 2) desalination performance of nanoporous MoS_2 filter through first-principles calculations and molecular dynamics simulations. Our data demonstrates that, the bandgap of MoS_2 nanotubes are linearly dependent on the tensile strain strength, and a semoconducting-to-metallic transition can be realized for armchair MoS_2 nanotubes. In an other work, the working state of nanoporous MoS_2 filter can be effectively reglated from "closed" to "open" by applying strain. The MoS_2 filter has high water permeability, while the salt ions are completely blocked. Hence the strain-controlled MoS_2 based desalination devices have high efficiency.
MoS_2 is a newly developed two-dimensional nanomaterial with high structural stability and novel electronic properties. Its monolayered structure consists of three sub-layers: the outmost S layers and inner Mo layer. Compared to graphene, MoS_2 has a significantly low Young's modulus, making the regulation of its structure and electronic properties of MoS_2 materials by applying strain easier. In our work, we have studied two model systems: 1) the electronic structure of MoS_2 nanotubes and 2) desalination performance of nanoporous MoS_2 filter through first-principles calculations and molecular dynamics simulations. Our data demonstrates that, the bandgap of MoS_2 nanotubes are linearly dependent on the tensile strain strength, and a semoconducting-to-metallic transition can be realized for armchair MoS_2 nanotubes. In an other work, the working state of nanoporous MoS_2 filter can be effectively reglated from "closed" to "open" by applying strain. The MoS_2 filter has high water permeability, while the salt ions are completely blocked. Hence the strain-controlled MoS_2 based desalination devices have high efficiency.
引文
[1]Li W.F.,Yang Y.M.,Zhang G.and Zhang Y-W.Nano Lett.2015,15,1691-1697
[2]Li W.F.,Zhang G.,Guo M.and Zhang Y-W.Nano Res.2014,7(4),518–527
[2]Li W.F.,Zhang G.,Guo M.and Zhang Y-W.Nano Res.2014,7(4),518–527