• 文献标题:   Electronic and optical properties of 2D graphene-like compounds titanium carbides and nitrides: DFT calculations
  • 文献类型:   Article
  • 作  者:   LASHGARI H, ABOLHASSANI MR, BOOCHANI A, ELAHI SM, KHODADADI J
  • 作者关键词:   2d graphenelike, density functional theory, optical propertie
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Islamic Azad Univ
  • 被引频次:   48
  • DOI:   10.1016/j.ssc.2014.06.008
  • 出版年:   2014

▎ 摘  要

A first principles study of the electronic and optical properties of the graphene-like Tin+1Xn (n=1,2: X= N,C) has been done in the framework of the Density Functional Theory (DFT) to obtain associated quantities as the dielectric function, energy-loss function, reflectivity and absorption spectra. Results infer to a metallic property, stronger for titanium nitrides than titanium carbides owing to an extra electron in nitrogen atom compared to carbon, as well as a decreasing DOS at the Fermi level as the thickness of the layer increases. The optical studies for horizontal E parallel to x and vertical E parallel to z applied fields at low energies (0-20 eV) reveal a forbidden interval of radiation in the real part of the dielectric function along with a non-zero static dielectric amount at zero energy, exclusively definable for the E parallel to z case of course. But in the imaginary part of the dielectric function some peaks are observed owing to the inter-band transitions. For both types of the applied fields, the plasmonic peaks in the energy loss functions of these compounds indicate a reflectivity of 100% in energies less than 1 eV for E parallel to x case, just in contrast to the E parallel to z. (C) 2014 Elsevier Ltd. All rights reserved.