• 文献标题:   Adsorption performance of modified graphene toward Ti: a first-principles investigation
  • 文献类型:   Article
  • 作  者:   CHEN JJ, SHEN T, LIU HC
  • 作者关键词:   graphene, adsorption, electronic structure, optical propertie, first principle
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1007/s00894-021-04942-7
  • 出版年:   2021

▎ 摘  要

In order to further explore the properties of graphene-reinforced matrix composites, the adsorption behaviors of intrinsic graphene, vacant defect graphene (VG), and Nd-doped graphene (Nd-doped) adsorbed with Ti were studied. The calculation results show that, compared with intrinsic graphene, the p-type doping and n-type doping are formed in the VG and Nd-doped, respectively. After the Ti adsorption of the above three adsorption systems, the stability of the VG and Nd-doped systems has been significantly improved. What's more, in optical performance, the absorption peaks and reflection peaks have different degrees of red-shift compared with the intrinsic graphene, indicating both adsorption and doping will change the spectral characteristics of graphene. Meanwhile, Ti adsorption can enhance absorption and reflection of graphene in the low-energy region. This study provides a novel method with the exploration of the new function of graphene for the better application of graphene-reinforced matrix composites in optoelectronic equipment in the future.