Global instability index as a crystallographic stability descriptor of halide and chalcogenide perovskites

Crystallographic stability is an important factor that affects the stability of perovskites.The stability dictates the commercial applications of lead-based organometal halide perovskites.The tolerance factor(t)and octahedral factor(μ)form the state-of-the-art criteria used to evaluate the perovskite crystallographic stability.We studied the crystallographic stabilities of halide and chalcogenide perovskites by exploring an effective alternative descriptor,the global instability index(GII)that was used as an indicator of the stability of perovskite oxides.We particularly focused on determining crystallographic reliability by calculating GII.We analyzed the bond valence models of the 243 halide and chalcogenide perovskites that occupied the lowest-energy cubic-phase structures determined by conducting the first-principles-based total energy minimization calculations.The decomposition energy(ΔHD)reflects the thermodynamic stability of the system and is considered as the benchmark that helps assess the effectiveness of GII in evaluating the crystallographic stability of the systems under study.The results indicated that the accuracy of predicting thermodynamic stability was significantly higher when GII(73.6%)was analyzed compared to the cases when t(55%)andμ(39.1%)were analyzed to determine the stability.The results obtained from the machine learning-based data mining method further indicate that GII is an important descriptor of the stability of the perovskite family.

Preparation of CH_3NH_3PbI_3 thin films for solar cells via Vapor Transfer Method

Organometal halide perovskite based solar cells have emerged as one of the most promising candidates for low-cost and high-efficiency solar cell technologies. Here a Vapor Transfer Method （VTM） is used to fabricate high quality perovskite thin films in a balanced vacuum capsule. By adjusting the reaction tem- perature, CH_3NHl_3 saturated vapor which then reacts with Pbl_2 films can be controlled and the formation process of CH_3NH_3Pbl_3 perovskite films can be further influenced. Prepared perovskite films which ex- hibit pure phase, smooth surface and high crystallinity are assembled into planar heterojunction inverted solar cells. The whole fabrication process of solar cell devices is organic solution free. Finally, the cham- pion cell achieved power conversion efficiency （PCE） of 13.08% with negligible current-voltage hysteresis under fully open-air conditions. The photovoltaic performance could be further enhanced by optimizing perovskite composition and the device structure.

Fabrication of stable organometallic halide perovskite NWs based optoelectronic devices

Organometallic halide perovskite materials have triggered global attention in recent years due to their exciting and optimistic high performance energy conversion properties(high luminescence efficiency and tremendous optical absorption ability[1,2]).These interesting photovoltaic properties together make them a promising candidate for high performance optoelectronic