Optical properties of bulk semiconductors and graphene/boron nitride: the Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies
Publication: Research - peer-review › Journal article – Annual report year: 2012
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. A51, 1944 (1995)] with the modifications from Kuisma et al. [Phys. Rev. B82, 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.
|Journal||Physical Review B (Condensed Matter and Materials Physics)|
|State||Published - 2012|
©2012 American Physical Society
|Citations||Web of Science® Times Cited: 18|
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