Are Chalcogenide Perovskites an Emerging Class of Semiconductors for Optoelectronic Properties and Solar Cell?

Abstract

Metal chalcogenide perovskites were proposed as potential solar cell material in 2015. The theoretical maximum solar cell efficiencies of some chalcogenide perovskites are ∼30%, similar to CH 3 NH 3 PbI 3 perovskites. The foreseen advantages of chalcogenide perovskites are high thermal and aqueous stability along with nontoxic elemental composition. To date, a reasonable amount of computational and experimental work has been reported on the synthesis, electronic and optical properties of chalcogenide perovskites. Major experimentally studied compounds are AZrS 3 (A = Ba and Sr), Ba 3 Zr 2 S 7 , and LaYS 3 , which have direct band gaps in the range 1.3 to 2 eV, along with strong light absorption coefficients and small effective masses of charge carriers. There are a few more compositions with similar properties that have been suggested by computational screening. In this perspective, we summarize both the computational and experimental progresses made in designing chalcogenide perovskites for optoelectronic properties. Then we discuss the material design challenges that need to be addressed in the coming years for successful solar cell application.

Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure

“…19 But recently, the attention has been diverted to chalcogenide perovskites. [20][21][22] Chalcogenide perovskites do not contain lead and have been known for many decades. 23 But their electronic and optical properties, although studied recently, 21,22,24,25 still need further rigorous scrutiny under different conditions.…”

Chalcogenide Materials and Derivatives for Photovoltaic Applications

“…[12] Until now, the chalcogenide AB(S,Se) 3 and derivatives have received a limited attention from the PV scientific community, despite the experimental evidence of their possible synthesis since the 1950s and the good correlation between the experimental observations and the density functional theory (DFT) predictions in terms of bandgap and structure obtained on such materials. [13] Chalcogenides obey with less accuracy the Goldschmidt tolerance factor criteria compared with their oxide counterparts, mainly due to their predominantly covalent bonding character. Brehm et al [12d] demonstrated that the family of ABS 3 compounds show structural diversity and polymorphism with even a single ABS 3 compound prone to crystalize into multiple competing stable phases.…”

“…Although their bandgap is too high for solar cell applications, recent studies have shown that it can be reduced to match the solar spectrum by replacing partially or totally the oxygen by sulfur or selenium . Until now, the chalcogenide AB(S,Se) 3 and derivatives have received a limited attention from the PV scientific community, despite the experimental evidence of their possible synthesis since the 1950s and the good correlation between the experimental observations and the density functional theory (DFT) predictions in terms of bandgap and structure obtained on such materials . Chalcogenides obey with less accuracy the Goldschmidt tolerance factor criteria compared with their oxide counterparts, mainly due to their predominantly covalent bonding character.…”

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

“…The interplay between alkali-metal (A + ) and MX chemistry promises solar-cell absorbers with electronic properties on a par with those of Hybrid perovskites [13][14][15]. One of the major advantages of TMC perovskites is high resistence to decomposition [16,17], as well as their malleable compositional, structural and electrical and optical properties.…”