相关论文: A Reparameterized Density Functional Tight-Binding…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
Lead halide perovskites (APbX$_3$) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equivariant message-passing neural-network potential to perform…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…
Strong deviations in the finite temperature atomic structure of halide perovskites from their average geometry can have profound impacts on optoelectronic and other device-relevant properties. Detailed mechanistic understandings of these…
Under continuous light illumination, it is known that localized domains with segregated halide compositions form in semiconducting mixed-halide perovskites, thus severely limiting their optoelectronic applications due to the negative…
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…
Halide perovskites have attracted increasing research attention regarding their outstanding optoelectronic applications. Owing to its low activation energy, ion migration is implicated in the long-term stability and many unusual transport…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
Despite the tremendous interest in halide perovskites in solar cells, the reason that the all-inorganic perovskite CsPbI$_3$ is unstable at room temperature remains mysterious. Here single-crystal X-ray diffraction and powder pair…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
Lead halide perovskites (LHPs) exhibit outstanding optoelectronic properties, making them highly promising for applications in various optoelectronics devices. However, rapid ion migration in LHPs not only undermines device stability but…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Instabilities relating to cooperative octahedral tilting is common in materials with perovskite structures, and in particular in the sub class of halide perovskites. In this work, the energetics of octahedral tilting in the inorganic metal…
The use of mixed cation absorber composition was considered as an efficient strategy to mitigate the degradation effects in halide perovskite solar cells. Despite the reports about partial stabilization at elevated temperatures, unfavorable…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Lead halide perovskites have emerged as promising materials for optoelectronic applications due to their exceptional properties. In the all-inorganic CsPbBr3 perovskites, ferroelastic domains formed during phase transitions enhance bulk…