• 文献标题:   Electronic and optical properties of borophene and graphene with an adsorbed ionic liquid: A density functional theory study
  • 文献类型:   Article
  • 作  者:   ZHOUR K, OTEROMATO JM, HASSAN FE, FAHS H, VAEZZADEH M, LOPEZLAGO E, GALLEGO LJ, VARELA LM
  • 作者关键词:   ionic liquid, 2d material, dirac cone, density functional theory
  • 出版物名称:   JOURNAL OF MOLECULAR LIQUIDS
  • ISSN:   0167-7322 EI 1873-3166
  • 通讯作者地址:   Univ Santiago Compostela
  • 被引频次:   2
  • DOI:   10.1016/j.molliq.2020.113803
  • 出版年:   2020

▎ 摘  要

We present a comparative density functional theory study of the electronic and optical properties of graphene and borophene with an adsorbed ionic liquid. The Dirac cones of these two-dimensional nanostructures are not affected by the presence of the ionic liquid dose to these sheets, not even in the borophene one in which a very small charge transfer to the ionic liquid anion is detected. However, Bader analysis and charge density calculations showed that the polarization of the ionic liquid induces a redistribution of the electric charge in both sheets as a consequence of the electromagnetic interaction between the anion and cation of the ionic liquid and the electrons on the two-dimensional materials, the effect being notably stronger in graphene than in borophene. Our calculations reveal that several changes take place in the dielectric constant and electron energy loss spectra, including shifts and damping of plasmon bands, related to electrostatically induced changes in the adsorbent surface electron charge distributions and to plasmon loss channels associated to excitations of electrons in the energy levels of the adsorbed ionic liquid species close to the Fermi level of the surface material. While only minor changes are registered in borophene plasmon spectra and in the IR and visible regions of the graphene spectra, important changes in the graphene ultraviolet C and X-ray spectra are registered due to the existence of IL electronic energy levels dose to the Fermi level of graphene that are absent in borophene. (C) 2020 Elsevier B.V. All rights reserved.