材料科学
As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…
Alloying offers an effective way to improve the functionality of transition metal dichalcogenides (TMDCs) in both fundamental research and optoelectronic applications, as it allows for engineering their electronic and optical properties.…
Previously, a novel type of rubrene microcrystals was reported, forming two distinct sectors -- diamond- and triangular-shaped -- that exhibit pronounced contrasts in photoluminescence (PL) spectra and exciton dynamics. In the present work,…
Altermagnetism (AM) is an emerging magnetic order unifying essential characteristics of ferromagnetic and antiferromagnetic states. Despite zero net magnetization, altermagnets (AMs) exhibit spin-split electronic bands and lifted…
The multiscale picture of hydrogen embrittlement (HE) mechanisms has been under controversy for a long time. Here I report a thermomechanically-consistent HERB framework driven by the Rice-Beltz concept meanwhile incorporating the hydrogen…
Reliable simultaneous optical sensing of pressure and temperature under extreme and dynamically fluctuating conditions remains a major challenge due to intrinsic cross-sensitivity between these two thermodynamic parameters. Multimodal…
The study of materials behavior under extreme conditions is fundamental to science and modern technology. Fast ramp compression is a unique method for exploring materials behavior and phase transformations under extreme conditions. One…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
In ordinary solids, nonlinear optical responses are typically studied in terms of unit-cell averages due to the angstr\"om-scale lattice constants. In contrast, moir\'e superlattices, characterized by a large length scale, unlock an…
The kagome ferromagnet Co3Sn2S2 has been studied extensively for its unusual topology of electronic bands, origin of ferromagnetism and strong coupling between magnetism and charge transport. To understand the role of nonmagnetic element…
The accumulation and growth of vacancy clusters under irradiation is a pivotal degradation mode for structural materials in extreme environments. Even tungsten undergoes rapid defect coarsening compromising its integrity. Here we show a…
The subject of the present paper is a thorough numerical investigation of plasmon expectations, their dispersions and damping within a Lieb lattice. The Lieb lattice is known for its unique low-energy band structure which consists of a…
Non-magnetic p-n junctions have been fundamental components in the silicon era, serving as the backbone for nearly all Si-based semiconductor devices, including transistors. To tackle challenges such as scaling limitations, excessive…
By means of first-principles electronic structure calculations, we hereby investigate the structural transitions induced by epitaxial strain in (111)-oriented (LaMnO$_3$)$_{2n}|$(SrMnO$_3$)$_n$ superlattices, with $n=2,4,6$. All…
We present first-principles calculations of the thermal conductivity, ${\bm \kappa}$, of monolayer CrSBr, a van der Waals magnetic 2D material. We find a considerable thermal anisotropy, with a ratio $\kappa_{xx}/\kappa_{yy}$ of around 1.8.…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having…