A Many‐Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at is crucial their design, but represents a challenging problem due to large scales system, precision required and wide range physical phenomena that occur interface. To tackle this problem, many-body perturbation theory in non-self-consistent GW approximation, orbital relaxation corrections organic semiconductors, line-up potential method inorganic semiconductors which allows tractable accurate computing crystalline van-der-Waals hybrid used. In work, tetracene physisorbed on clean hydrogen-passivated 1 × 2 reconstructed (100) silicon surface studied. Using computational approach, it found determined by an interplay mutual dynamic dielectric screening two materials formation dipole layer weak hybridization atomic/molecular orbitals The significant role exchange-correlation effects predicting offsets also emphasized.