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Ferroelectrics with suitable band gaps have recently attracted attention ascandidate solar absorbing materials for photovoltaics. The inversion symmetrybreaking may promote the separation of photo-excited carriers and allowvoltages higher than the band gap. However, these effects are not fullyunderstood, in part because of a lack of suitable model systems for studyingthese effects in detail. Here, we report properties of ferroelectricSn$_2$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, opticalabsorption and transport. We find indirect band gaps of 2.20 eV and 1.55 eV,respectively, and favorable band structures for carrier transport, includingboth holes and electrons. Strong absorption is found above the direct gaps of2.43 eV and 1.76 eV. Thus these compounds may serve as useful model systems forunderstanding photovoltaic effects in ferroelectric semiconductors.

Properties of the ferroelectric visible light absorbing semiconductors: Sn$_2$P$_2$S$_6$ and Sn$_2$P$_2$Se$_6$