材料科学
Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…
We present a detailed study of common intrinsic defects in CuInS$_2$ and CuGaS$_2$ using the Heyd, Scuseria and Ernzerhof (HSE) hybrid functional scheme. The impact of the two HSE parameters, $\alpha$ and $\omega$ on the band gap and…
With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…
Organic - inorganic heterostructures (HS) combine the strong light absorption and exciton generation capabilities of organic molecules with the unique excitonic properties of layered transition metal dichalcogenides (TMDs), where the…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Nanoscale transistors require aggressive reduction of all channel dimensions: length, width, and thickness. While monolayer two-dimensional semiconductors (2DS) offer ultimate thickness scaling, good performance has largely been achieved…
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
We report the observation of dynamic fringe patterns in the diffuse scattering of extreme ultraviolet light from surfaces, following femtosecond optical excitation. At each point on the detector, the diffuse scattering intensity exhibits…
Whereas ferroelectricity may vanish in ultra-thin ferroelectric films, it is expected to emerge in ultra-thin anti-ferroelectric films, sparking people's interest in using antiferroelectric materials as an alternative to ferroelectric ones…
Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses…
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Growing evidence links ductility with their electronic…
We propose a mechanism for the inverse Faraday and the inverse Cotton--Mouton effects arising from quantum geometry, characterized by the quantum metric quadrupole and the weighted quantum metric. Within a semiclassical framework based on…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
The Berry phase, a fundamental geometric phase in quantum systems, has become a crucial tool for probing the topological properties of materials. Quantum oscillations, such as Shubnikov-de Haas (SdH) oscillations, are widely used to extract…
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive…
Robotic stacking of van der Waals heterostructures has been at the verge thanks to the convergence between artificial intelligence (AI) and two-dimensional (2D) materials research. Key ingredients to fulfill this pursuit often include…
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coordination polymers are emerging as promising sensing molecular…
The goal of the Collaborative Research Center 1625 is the establishment of a scientific basis for the atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces. Next to materials synthesis in…