Materials Science
Ultrawide-bandgap AlN is a promising material for next-generation power electronics; however, its practical implementation is hindered by unstable surface chemistry and the high activation energy of p-type dopants. In particular,…
This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
Altermagnets are a newly identified class of materials that combine advantageous characteristics of both ferro- and antiferromagnets, making them highly promising for spintronic applications. Hematite has recently been identified as an…
This study investigates the influence of crystallographic orientation on fracture behavior and the resulting mechanical anisotropy in a Fe55Ni19Cr26 alloy crystal containing radiation-induced defects, using molecular dynamics (MD)…
Ultrathin films of widely different materials exhibit a dramatic enhancement of projectile penetration resistance under high--velocity impact. Despite extensive simulations and experiments, a unifying physical explanation has remained…
Grain growth in polycrystals is often simulated using orientation-field models, which employ a field to represent the local orientation of the crystal lattice. These models can be challenging to represent a realistic misorientation…
Spectroscopy is a central pillar of materials characterization, providing useful information on properties like structure, composition, or excited state dynamics of a system. However, many spectroscopic techniques present challenges in…
Piezoelectric micromachined ultrasonic transducers (PMUTs) are widely utilized in applications that demand mechanical resilience, thermal stability, and compact form factors. Recent efforts have sought to demonstrate that single-crystal…
Measurements of the spectral emission properties of an iron-doped a beta-Ga2O3(010) photocathode at 300 K reveal the presence of an ultracold contribution to the total electron beam emission with a 6 meV mean transverse energy (MTE) in the…
MnBi$_2$Te$_4$ (MBT) is the first intrinsic magnetic topological insulator, combining a topologically protected surface metallic state and intrinsic magnetic order. A structural compatibility with the nonmagnetic Bi$_2$Te$_3$ (BT) parent…
Crystallographic defects in a topological semimetal can result in charge doping, and the scattering due to the defects may mask its exotic transport properties. Here, we investigate the possible crystallographic defects including vacancy…
Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…
$\beta$-Fe$_2$PO$_5$ is an emerging room-temperature d-wave altermagnet featuring quasi-one-dimensional crystal and magnetic structures, orthogonal transport channels for opposite spins, and large band spin splitting, which is a promising…
The nonlinear Hall effect (NHE) is a recently discovered member of the Hall effect family in which the Hall voltage shows a nonlinear behavior when a transverse electric field is applied. While the NHE does not require broken time-reversal…
With the advancement of the Materials Genome Initiative, high-throughput computation has become central to accelerating materials discovery. However, conventional first-principles workflows are cumbersome and error-prone. Existing…
We present a data-driven approach for accelerating the discovery of high-performance CoSb$_3$-based skutterudites by curating a comprehensive dataset of compositions with various filler elements from over 300 research articles. Leveraging…
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
We report on the lattice location of the short-lived ion implanted nuclear probe 6He (t1/2=807 ms) in diamond, which was performed using the beta emission channeling method at CERN's ISOLDE facility. 6He was implanted with 30 keV into a…
Sulfide chalcopyrite, Cu(In,Ga)S2, having wide bandgap (larger than 1.5 eV), favorable optoelectronic properties, and high stability, is a promising top-cell absorber for tandem applications. Adapting device structures optimized for 1.0 -…
Solvent additive engineering is a common strategy in organic photovoltaic (OPV) fabrication to improve film morphology and enhance device performance by controlling phase-separation kinetics and crystallinity. However, its effect on…