基于第一性原理的单层SnSe2二维薄膜的气敏效应
作者:
作者单位:

作者简介:

通讯作者:

基金项目:

国家自然科学基金资助项目(NSFC61701459)

伦理声明:



Gas sensing properties on SnSe2 single atom layer: first principle study
Author:
Ethical statement:

Affiliation:

Funding:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
    摘要:

    为探索SnSe2二维薄膜材料的气敏特性,采用分子力场方法系统地研究了SnSe2二维单层材料对H2,CO,NH3及NO2等4种典型气体分子的最优吸附位置和吸附能力,并基于密度泛函理论(DFT)的第一性原理方法计算了吸附前后的键长键角变化率、能带结构、态密度及电荷差分密度等参数,分析了吸附前后的电子结构变化与气敏效应之间的内在关联。计算结果发现,吸附H2和CO未能对SnSe2单层的能带结构和电子结构产生改变,而NO2和NH3却在导带底(CBM)和价带顶(VBM)之间分别产生了新的杂质能级,并使费米能级发生位移,从而改变SnSe2单层电子结构。电荷差分密度分析进一步表明SnSe2二维单层未能对H2和CO产生响应,而对NH3和NO2却有明显的气敏效应,其中对NO2有良好的敏感性能和选择性。

    Abstract:

    For exploring the gas sensitivity of SnSe2 single atom 2D layer, geometry optimization and energy calculation were carried out to search out the best adsorptive site and sorption capacity for SnSe2 single layer adsorbed respectively with H2, CO, NH3 and NO2 gas molecules. The parameters are calculated based on the first principle method such as Density Functional Theory(DFT) including bond length and its angle, band structure, total density of state, electronic density and charge difference density. The relationship between the electronic structure changes and the gas sensing was studied. The result reveals that H2 and CO cannot change the electronic structure of SnSe2 single layer, but fresh impurity level is generated because of adsorption of NO2 and NH3. This new level locates between Conduction Band Minimum(CBM) and Valence Band Maximum(VBM) and pushes the Fermi level down to VBM by NH3, or up to CBM by NO2 in shallow level. The charge difference density show that nothing changed by H2 and CO adsorbed on SnSe2 single layer, but some electrons gathering occurred locally on sorption site in the layer adsorbed by NO2, and electrons shifted to surface atom after adsorbing NH3. It is distinct that SnSe2 2D single layer has the obvious gas sensitivity for NO2 and NH3 and the good selectivity for NO2 as well.

    参考文献
    相似文献
    引证文献
引用本文

官德斌,杨 芳,余 堃,杨 希,刘 建,肖 丹.基于第一性原理的单层SnSe2二维薄膜的气敏效应[J].太赫兹科学与电子信息学报,2019,17(3):509~514

复制
分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
历史
  • 收稿日期:2018-09-04
  • 最后修改日期:2018-11-29
  • 录用日期:
  • 在线发布日期: 2019-07-09
  • 出版日期:
关闭