Effect of Ar on Temperature and Flow Distribution in Monocrystalline Graphene Growth: Inert Gas Is Active.

Monocrystalline graphene growth has always been an intriguing research focus. Argon (Ar) is merely viewed as a carrier gas due to its inert chemical properties throughout the whole growth procedure by the chemical vapor deposition method. In this work, the influence of Ar on temperature and flow fields was investigated in consideration of its physical parameter difference among all involved gases.

Clustering Cu-S based compounds using periodic table representation and compositional Wasserstein distance.

Crystal structure similarity is useful for the chemical analysis of nowadays big materials databases and data mining new materials. Here we propose to use two-dimensional Wasserstein distance (earth mover's distance) to measure the compositional similarity between different compounds, based on the periodic table representation of compositions. To demonstrate the effectiveness of our approach, 1586 Cu-S based compounds are taken from the inorganic crystal structure database (ICSD) to form a validation dataset.

Breaking the Thermodynamic Equilibrium for Monocrystalline Graphene Fabrication by Ambient Pressure Regulation.

Developing high-quality monocrystalline graphene has been an area of compelling research focus in the field of two-dimensional materials. Overcoming growth cessation presents a significant challenge in advancing the production of monocrystalline graphene. Herein, methods for sustaining a steady and consistent growth driving force are investigated based on the single-crystal growth theory.

Accelerating human-computer interaction through convergent conditions for LLM explanation.

The article addresses the accelerating human-machine interaction using the large language model (LLM). It goes beyond the traditional logical paradigms of explainable artificial intelligence (XAI) by considering poor-formalizable cognitive semantical interpretations of LLM. XAI is immersed in a hybrid space, where humans and machines have crucial distinctions during the digitisation of the interaction process.

Unveiling the Dual Role of Humidity: The Interplay with Defects Manipulating the Charge Carrier Lifetime in Metal Halide Perovskites.

Humidity has exhibited experimentally either beneficial or detrimental effects on the charge carrier lifetime of CHNHPbI perovskites, leaving the mechanism unresolved. By using ab initio nonadiabatic molecular dynamics simulations, we unveil the dual role of humidity stemming from the complex interplay between water and defects. Beneficially, water passivates iodine vacancies (V) or grain boundaries (GBs), mitigating electron trapping by reducing nonadiabatic coupling and delaying charge recombination.

Excitation-Wavelength-Dependent Charge-Carrier Lifetime in Hematite: An Insight from Nonadiabatic Molecular Dynamics.

Experiments have reported that the photoexcited carrier lifetime in α-FeO has a significant excitation-wavelength dependence but leave the physical mechanism unresolved. In this work, we rationalize the puzzling excitation-wavelength dependence of the photoexcited carrier dynamics in FeO by performing nonadiabatic molecular dynamics simulation based on the strongly constrained and appropriately normed functional, which accurately describes the electronic structure of FeO. Photogenerated electrons with lower-energy excitation relax fast in the t conduction band within about 100 fs, while the photogenerated electrons with higher-energy excitation undergo first a slower interband relaxation from the e lower state to the t upper state on a time scale of 135 ps, followed by the much faster t intraband relaxation.

Improved Defect Tolerance and Charge Carrier Lifetime in Tin-Lead Mixed Perovskites: Ab Initio Quantum Dynamics.

Simulations by nonadiabatic (NA) molecular dynamics demonstrate that mixing tin with lead in CHNHPbI can passivate the midgap state created by an interstitial iodine (I) via the imposed compressive strain and upshifted valence band maximum, reduce NA coupling by decreasing electron-hole wave functions overlap, and shortens pure-dephasing time by introducing high-frequency phonon modes. Thus, the charge carrier lifetime extends to 3.6 ns due to the significantly reduced nonradiative electron-hole recombination, which is an order of magnitude longer than the I-containing CHNHPbI, over 2.

Asymmetric Jetting during the Impact of Liquid Drops on Superhydrophobic Concave Surfaces.

The impact of liquid drops on superhydrophobic solid surfaces is ubiquitous and of practical importance in many industrial processes. Here, we study the impingement of droplets on superhydrophobic surfaces with a macroscopic dimple structure, during which the droplet exhibits asymmetric jetting. Systematic experimental investigations and numerical simulations provide insight into the dynamics and underlying mechanisms of the observed phenomenon.