• 文献标题:   Multiscale modeling of screening effects on conductivity of graphene in weakly bonded graphene-dielectric heterostructures
  • 文献类型:   Article
  • 作  者:   KHARCHE N, BOYKIN TB, NAYAK SK
  • 作者关键词:   graphene, nonlocal screening, van der waals interaction, 2d layered material, dft
  • 出版物名称:   JOURNAL OF COMPUTATIONAL ELECTRONICS
  • ISSN:   1569-8025 EI 1572-8137
  • 通讯作者地址:   Brookhaven Natl Lab
  • 被引频次:   1
  • DOI:   10.1007/s10825-013-0524-1
  • 出版年:   2013

▎ 摘  要

Graphene is often surrounded by different dielectric materials when integrated into realistic devices. The absence of dangling bonds allows graphene to bond weakly via the van der Waals interaction with the adjacent material surfaces and to retain its peculiar linear band structure. In such weakly bonded systems, however, the electronic properties of graphene are affected by the dielectric screening due to the long-range Coulomb interaction with the surrounding materials. Including the surrounding materials in the first principles density functional theory (DFT) calculations is computationally very demanding due to the large super-cell size required to model heterogeneous interfaces. Here, we employ a multiscale approach combining DFT and the classical image-potential model to investigate the effects of screening from the surrounding materials (hBN, SiC, SiO2, Al2O3, and HfO2) on the dielectric function and charged impurity scattering limited conductivity of graphene. In this approach, the graphene layer is modeled using DFT and the screening from the surrounding materials is incorporated by introducing an effective dielectric function. The dielectric function and conductivity of graphene calculated using the simplified two-band Dirac model are compared with DFT calculations. The two-band Dirac model is found to significantly overestimate the dielectric screening and charged impurity scattering limited conductivity of graphene. The multiscale approach presented here can also be used to study screening effects in weakly bonded heterostructures of other emerging two-dimensional materials such as metal dichalcogenides.