材料科学

We investigate a series of liquid-crystalline phthalocyanines (metal-free and Cu, Zn, Ni, Co complexes) by correlating their vibrational signatures with their electronic performance in organic thin-film transistors (OTFTs). Raman…

In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…

The electronic properties of the two-dimensional (2D) $\alpha$ phase of antimonene are unique, featuring unpinned Dirac cones that can be moved with strain. Here we investigate the structural and electronic properties of an epitaxial 2D…

Hexagonal MnTe has emerged as a prototypical g-wave altermagnet, hosting time-reversal symmetry breaking in momentum space despite a vanishing net magnetization. While this symmetry breaking theoretically allows for an intrinsic anomalous…

The interplay among quantum degrees of freedom-spin, orbital and momentum-has emerged as a fertile ground for realizing magnetic quantum states with transformative potential for electronic and spintronic technologies. Prominent examples…

Mn-based antiperovskites that exhibit topological surface states show potential applications in spintronics, magnetoelectronics, and quantum devices owing to the interplay between magnetism and topology. In this family of compounds,…

This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…

Radiation-tolerant semiconductors have traditionally been engineered by the principle of suppressing defect accumulation and amorphization, based on the assumption that radiation damage is inherently stochastic. Here we show that, in…

Singlet fission (SF) provides a promising strategy for surpassing the Shockley-Queisser limit in photovoltaics. However, the identification of efficient SF materials is hindered by the limited availability of suitable molecular candidates…

The transistor transformed not only electronics but everyday life, and the integrated circuit - now simply the "chip" - made computation scalable and ubiquitous. Magnonics has long promised a parallel path to low-energy information…

The development of advanced electronic devices is contingent upon sustainable material development and pioneering research breakthroughs. Traditional semiconductor-based electronic technology faces constraints in material thickness scaling…

High-k oxides such as SrTiO3 promise large capacitance, but their dielectric response is often limited by leakage currents due to reduced bandgaps. We show that introducing a thin barrier layer beneath SrTiO3 is a simple and effective way…

The implementation of polaritonic materials into nanoscale devices requires selective tuning of parameters to realize desired spectral or thermal responses. One robust material is {\alpha}-MoO3, which as an orthorhombic crystal boasts three…

X-ray Photon Correlation Spectroscopy (XPCS) enables direct access to atomic-scale dynamics in disordered materials, revealing both spontaneous and X-ray-induced relaxation processes. Here, we study two compositionally similar alloy glasses…

Altermagnets represent a promising class of magnetic materials owing to their distinctive spin-split band structures in the absence of net magnetization. Here, we present a first-principles investigation of altermagnetism in magnetically…

First-principles density functional theory (DFT) calculations were used to study the effects of elastic strains on the binding and diffusion activation energies of Au adatom and CeO2 admolecule on Au (001), Ce-terminated CeO2 (001), MgO…

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…

In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…

The synthesis of nanocrystals has been highly dependent on trial-and-error, due to the complex correlation between synthesis parameters and physicochemical properties. Although deep learning offers a potential methodology to achieve…

Kagome metals AV$_3$Sb$_5$ (A = K, Rb, Cs) have recently emerged as a promising platform for exploring correlated and topological quantum states, yet their potential for optoelectronic applications remains largely unexplored. Here, we…