Yi-Yang Sun

The hybrid semiconductor β-ZnTe(en)0.5 (en = C2H8N2, ethylenediamine) serves as a prototypical organic–inorganic optoelectronic material characterized by a superlattice structure with strongly anisotropic properties. To accurately describe its elastic stiffness tensors, axial compressibilities, and Poisson’s ratios, we evaluated various exchange-correlation functionals. Our results demonstrate that only the dispersion-corrected PBE functionals, particularly PBE-D3(BJ), accurately reproduce the strongly anisotropic mechanical response. Using this method, we investigated the structural evolution of this material under hydrostatic pressure. We identified a structural phase transition at 2.4 GPa, which lies within the experimentally observed transition range of 2.1–2.9 GPa, and determined that the high-pressure structure adopts P 21/n space group symmetry. Furthermore, we simulated the Raman and infrared spectra to provide theoretical insights and assist in further experimental characterization of the low- and high-pressure phases. This work provides unique insights into selecting appropriate functionals to simulate complex organic–inorganic hybrid structures.

Fracto-mechanoluminescence (FML), a subtype of mechanoluminescence, is the phenomenon of light emission triggered by the fracturing of solids under mechanical stimuli. Although many materials have been reported with FML, the underlying mechanism remains unclear, leveraging the fundamental prerequisites and design principles to achieve FML remain elusive. In this study, we systematically investigate a series of Mn halides and find that 12 out of 18 compounds exhibit bright and clearly detectable FML. Here we show that the occurrence of FML arises from the synergistic interplay among the crystal′s elastic stiffness, local electromechanical coupling, and trap states, which collectively activate Mn²⁺ d−d transitions upon fracture. The enhancement of FML intensity is primarily governed by the enlargement of the effective fracture area, whereas the Young′s modulus determines the fracture threshold and the tolerable stress range of crystals. Additionally, as-explored Mn halides exhibit improved X-ray imaging capabilities, which are further integrated into radiation warning and damage detection devices.

Chalcogenide perovskites (CPs) have recently emerged as promising alternatives to oxide and halide perovskites, owing to their tunable band gaps, high chemical stability, and environmental benignity. Here, we demonstrate the first synthesis of transparent LaScS ₃ (LSS) thin films via an air‐compatible, cost‐effective, and environmentally friendly polymer‐assisted deposition (PAD) method. The resulting thin films show high phase purity, uniform morphology, and an optical band gap of ∼2.9 eV, consistent with density functional theory predictions. The optical transmittance exceeds 80% at 550 nm wavelength. Nevertheless, defects hinder the introduction of effective conductivity in the LSS thin films. To overcome this limitation, we employ a composite thin‐film strategy, in which heavy doping with group IIA elements (Mg, Ca, Sr, Ba) promotes the in‐situ growth of graphene layers during sulfurization by CS ₂ , thereby giving rise to p‐type conductivity while maintaining optical transparency. The Mg‐doped film exhibits the lowest sheet resistance (16.6 kΩ/sq) while maintaining 84%–95% of the optical transmittance of the undoped thin films. Our work not only establishes a scalable route for solution‐based fabrication of chalcogenide perovskite thin films, but also presents a new strategy for developing p‐type transparent conducting materials for transparent electronic devices.

Based on first-principles calculations and simulations, combined with experiments and characterization, a possible AO protection mechanism was proposed. This work will guide and expand the application of assembled nanomaterials in space exploration.