Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator-semiconductor system NaCl/Ge(001) that polarization effects at the interfaces noticeably affect the excitation spectrum of molecules adsorbed on the surface of the NaCl films. The magnitude of the effect can be controlled by varying the thickness of the film, offering new opportunities for tuning electronic excitations in, e.g., molecular electronics or quantum transport. Polarization effects are visible even for the excitation spectrum of the NaCl films themselves, which has important implications for the interpretation of surface science experiments for the characterization of insulator surfaces.
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
Christoph
C
Freysoldt
Patrick
P
Rinke
Matthias
M
Scheffler