• 文献标题:   Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies
  • 文献类型:   Article
  • 作  者:   YAN J, JACOBSEN KW, THYGESEN KS
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Tech Univ Denmark
  • 被引频次:   34
  • DOI:   10.1103/PhysRevB.86.045208
  • 出版年:   2012

▎ 摘  要

We present an efficient implementation of the Bethe-Salpeter equation (BSE) for optical properties of materials in the projector augmented wave method Grid-based projector-augmented wave method (GPAW). Single-particle energies and wave functions are obtained from the Gritsenko, Leeuwen, Lenthe, and Baerends potential [Phys. Rev. A 51, 1944 (1995)] with the modifications from Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] GLLBSC functional which explicitly includes the derivative discontinuity, is computationally inexpensive, and yields excellent fundamental gaps. Electron-hole interactions are included through the BSE using the statically screened interaction evaluated in the random phase approximation. For a representative set of semiconductors and insulators we find excellent agreement with experiments for the dielectric functions, onset of absorption, and lowest excitonic features. For the two-dimensional systems of graphene and hexagonal boron-nitride (h-BN) we find good agreement with previous many-body calculations. For the graphene/h-BN interface we find that the fundamental and optical gaps of the h-BN layer are reduced by 2.0 and 0.7 eV, respectively, compared to freestanding h-BN. This reduction is due to image charge screening which shows up in the GLLBSC calculation as a reduction (vanishing) of the derivative discontinuity.