Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photo-excited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn$_2$P$_2$S$_6$ and Sn$_2$P$_2$Se$_6$ using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption and transport. We find indirect band gaps of 2.20 eV and 1.55 eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Thus these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.