材料科学
The III-Se layered semiconductors, including InSe and GaSe, are promising optoelectronic materials due to their relatively high electron mobilities at room temperature, nonlinear optical responses, ferroelectricity, self-passivated van der…
Rapid developments in artificial intelligence and machine learning as applied to materials science are creating an urgent need for experimental data, which can be provided by high-throughput and autonomous laboratories. To date most…
Organic solar cells have reached record efficiencies with non-fullerene acceptors, yet their translation to industrial printing remains a critical bottleneck. Here we report the highest efficiency achieved for a fully…
We investigate the role of architected thin films in the interfacial failure properties of bi-layer composites. Our results show that, while graded structures can be used to prescribe failure at the interface, they do not offer significant…
Accurate prediction of Schottky barrier heights (SBHs) at metal-semiconductor (M-SC) interfaces is essential for understanding and optimizing charge injection in electronic and optoelectronic devices. However, first-principles calculations…
Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence…
A mesoscopic grain-envelope model applying a phase-field front-propagation method is developed to simulate grain growth under additive manufacturing process conditions. The envelope represents the outer surface of dendritic grains through a…
Self-organization creates new order and shifts sub-boundaries while reorganizing energy and entropy within a control volume. This article examines pathway selection and tests whether maximizing the entropy generation rate can forecast…
Achieving reversible anode-free solid-state batteries hinges on controlling alkali-metal plating and stripping at buried interfaces, yet the underlying nanoscale mechanisms remain unresolved. Here we introduce virtual-electrode low-energy…
High-quality topological insulator-superconductor (TI-SC) heterostructure with an atomically sharp and well-controlled interface is crucial for realizing topological superconductivity and topological quantum qubit. In particular, many…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
The photogalvanic effect is the generation of a second-order direct current by illumination of a non-centrosymmetric material. In this work, we develop a first-principles real-time density matrix (FPDMD) formalism enabling the calculations…
The breaking of spatial inversion symmetry in condensed matter gives rise to intriguing physical properties, such as ferroelectricity, piezoelectricity, spin-momentum locking, and nonreciprocal responses. Here we propose that a…
The epitaxial growth of group 13-nitride semiconductors (GaN, AlN, and AlGaN alloys) for the mass production and fabrication of high-frequency and high-power devices relies on metal-organic chemical vapor deposition (MOCVD) using…
Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computational cost of first-principles calculations. Here we…
Altermagnetism, characterized by zero net magnetization and symmetry-protected spin-split band structures, has recently emerged as a promising platform for spintronics. In altermagnetic tunnel junctions (AMTJs), the suppression of tunneling…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
To improve transistor density and electronic performance, next-generation semiconductor devices are adopting three-dimensional architectures and feature sizes down to the few-nm regime, which require atomic-scale metrology to identify and…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…