材料科学
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…
Tandem solar cells can better harness the energy of the solar spectrum. Chalcopyrite solar cells have drawn attention, being the only highly efficient devices with bandgap around 1.0 eV, suitable for bottom cells. In the quest for better…
Wide-gap Cu(In,Ga)S2 solar cells with In2O3:Sn (ITO) as transparent back contact are evaluated for the application as top cells in tandem devices. The effect of Na on the solar cell performance is investigated by supplying additional Na by…
This study examines the influence of niobium and oxygen on phase stability, crystal structure, and martensitic transformation pathways in Ti-Nb-O alloys. A series of Ti-(8-28)Nb-(0-3)O (at.%) alloys were prepared and solution-treated in the…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
Modeling hydrogen embrittlement (HE) is a long-standing engineering challenge, which has experienced significant developments in recent years. Yet, there is a gap in modeling the effect of the kinetics of hydrogen segregation at…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…