Materials Science
The paper proposes a theoretical approach to modeling the key characteristics of highly efficient gallium arsenide-based solar cells (SCs), using a one-dimensional SC model. The following recombination mechanisms are considered in the…
S-doped graphyne (S-GY) is a recently synthesized two-dimensional graphyne-based carbon allotrope that provides a promising platform for exciton engineering and coherent many-body phases. Here, we investigate the quasiparticle electronic…
We report on antiferromagnetic resonance experiments in bulk tetragonal NaMnAs -- a room-temperature antiferromagnetic semiconductor. Our results corroborate previous ab initio studies, which propose that NaMnAs is an easy-axis…
In this work, we study the hexagonal variant of the $\text{Ce}_2\text{PdGe}_3$ system that crystallizes in the $\text{AlB}_2$-type structure (space group $P6/mmm$, $hP3$) and exhibits cluster spin glass type behavior. The physical…
Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…
The dynamic behavior of metals is governed by collective dislocation motion and interactions that strongly depend on the applied strain rate. Metals exhibit weak strain rate sensitivity (SRS) below a certain threshold, followed by a…
Metal nitrides represent a large class of materials with extensive applications in optoelectronics, energy, and healthcare technologies. For example, GaN and related nitride semiconductors are key materials for solid-state lighting and…
Chromium antimonide has emerged as a key material platform for studying altermagnetism because of its simple binary composition, high N\'eel temperature, and semimetallic electronic structure. Here, we investigate electrical and thermal…
Two-dimensional polymers (2DPs) and their layer-stacked covalent organic frameworks (2D COFs) offer modular, atomically precise platforms for organic optoelectronics, yet their photoconductive responses remain fundamentally constrained by…
Interlayer excitons (IXs) in two-dimensional (2D) van der Waals heterostructures have attracted considerable attention due to their unique optical and electronic properties. Owing to the spatially indirect nature, the radiative emission…
Autonomous science platforms which make decisions on the fly are fundamentally changing the outlook for materials development. AI-driven schemes can effectively reduce the total number of iterations needed to arrive at the best…
Following the ultrafast photoexcitation of a semiconductor, it embodies competing dynamics among photocarriers, many-body transient states of highly energetic excitons, and electron-hole liquid. Here, we show that femtosecond optical pulse…
Interpretable scientific machine learning often trades predictive performance for structural transparency. When physical targets arise from hierarchical and nonlinear descriptor entanglement, weakly interacting white-box models underfit,…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
Orbital magnetization (OM) in Sierpinski carpet (SC) and triangle (ST) fractal is theoretically investigated by using Haldane model as a prototypical example. The OM calculation is performed following two distinct approaches; employing the…
Governed by specific symmetries, altermagnetism is an emerging field in condensed matter physics, characterized by unique spin-splitting of the bands in the momentum space co-existing with the compensated magnetization as in…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
We present a mechanism for self-induced Floquet states involving acoustic and optical modes in synthetic antiferromagnets. By driving optical modes off-resonantly with radiofrequency fields in the canted antiferromagnetic state, limit…
Self-assembled monolayers (SAMs) have revolutionized the fabrication of lead-based perovskite solar cells, but they remain underexplored in tin perovskite systems. PEDOT is the material of choice for hole-selective layers in tin perovskite…
Refractory high-entropy alloy (RHEA) is a promising class of materials with potential applications in extreme environments, where the dominant failure mode is thermal creep. The design of these alloys, therefore, requires an understanding…