ZnSnS₃: Structure Prediction, Ferroelectricity, and Solar Cell Applications

Abstract

The rapid growth of the solar energy industry is driving a strong demand for high performance, efficient photoelectric materials. In particular, ferroelectrics composed of earth-abundant elements may be useful in solar cell applications due to their large internal polarization. Unfortunately, wide band gaps prevent many such materials from absorbing light in the visible to mid-infrared range. Here, we address the band gap issue by investigating the effects of substituting sulfur for oxygen in the perovskite structure ZnSnO 3 . Using evolutionary methods, we identify the stable and metastable structures of ZnSnS 3 and compare them to those previously characterized for ZnSnO 3 . Our results suggest that the most stable structure of ZnSnS 3 is the monoclinic structure, followed by the metastable ilmenite and lithium niobate structures. The latter structure is highly polarized, possessing a significantly reduced band gap of 1.28 eV. These desirable characteristics make it a prime candidate for solar cell applications.

Advanced ZnSnS3@rGO Anode Material for Superior Sodium‐Ion and Lithium‐Ion Storage with Ultralong Cycle Life

“…The S 2p spectrum (Figure d) can also be reasonably resolved into two peaks, located at around 163.2 and 161.8 eV, respectively, which are consistent with two S 2− peaks in metal sulfide . Hence, the obtained S−Sn/S−Zn bonded structure could confirm the formation of ZnSnS 3 crystal, which is consistent with the structure analysis of ZnSnS 3 in literature ,…”

Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

“…Although reports of synthesis of these ternary transition metal chalcogenides have been around for a long time [11], there are still few studies focusing on their optoelectronic properties. eoretical studies have been reported on substitution of oxygen with sulfur [12,13]. Additionally, experimental reactions of perovskite oxides with gaseous H 2 S or CS 2 [14], as well as solid-state reactions have been recently reported as methods of substituting oxygen with sulfur [15,16].…”