相关论文: Ionization energy as a stability criterion for hal…

The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…

With the rapid evolution of lead halide perovskite solar cells, there are considerable evidences that the mobile ions strongly impact their properties. However, except the activation energy, the other properties of ionic migration are…

Metal halide perovskites represent a flourishing area of research, driven by both their potential application in photo-voltaics and optoelectronics, and for the fundamental science underpinning their unique optoelectronic properties. The…

Lead halide perovskites are a remarkable class of materials that have emerged over the past decade as being suitable for application in a broad range of devices, such as solar cells, light-emitting diodes, lasers, transistors, and memory…

Perovskite Solar Cells (PSCs) have garnered global research interest owing to their superior photovoltaic (PV) performance. The future of photovoltaic technology lies in PSCs since they can produce power with performance on par with the…

In recent years, hybrid organic-inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas…

We find significant differences between degradation and healing at the surface or in the bulk for each of the different APbBr3 single crystals (A=CH3NH3+, methylammonium (MA); HC(NH2)2+, formamidinium (FA); and cesium, Cs+). Using 1- and…

All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…

Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…

Solar energy is anticipated to be the most viable source of sustainable green energy. Perovskites have gained significant research attention in recent years as a solar energy harvesting material due to their desirable photovoltaic enabling…

Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…

Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…

Mixed-halide lead perovskites, with photoexcited charge-carrier properties suitable for high-efficiency photovoltaics, hold significant promise for high-efficiency tandem solar cells. However, phase segregation under illumination, where an…

Organic-inorganic halide perovskites are intrinsically unstable when exposed to moisture and/or light. Additionally, the presence of lead in many perovskites raises toxicity concerns. Herein is reported a thin film of BaZrS3, a lead-free…

Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…

The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…

V-based XVH$_3$ (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-principles investigations are employed to examine their structural,…

With rapidly growing photoconversion efficiencies, hybrid perovskite solar cells have emerged as promising contenders for next generation, low-cost photovoltaic technologies. Yet, the presence of nanoscale defect clusters, that form during…

Perovskite light-emitting diodes (PeLEDs) have emerged as a strong contender for next-generation display and information technologies. However, similar to perovskite solar cells, the poor operational stability remains the main obstacle…

Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…