Materials Science
Organic mixed ionic electronic conductors (OMIECs) are a promising class of polymer materials for applications spanning neuromorphic computation to energy efficient electronics and bioelectronics. Despite being highly tunable, the…
Signal dissipation in large-scale neural networks can lead to information loss and ultimately to computational failures, necessitating local signal amplification at neuron - synapse connections. In biological nervous systems, axons are…
Physical vapor deposition enables the fabrication of nanostructured superalloys with unique defect architectures, yet their phase evolution pathways can differ significantly from those of conventionally processed alloys. In this study, the…
The high efficiency of cluster expansions make them appealing for studying chemical disorder in complex composition spaces such as in multi-principal element alloys (MPEAs). Several works have attempted to address the rapidly growing…
Bond reconstruction in vacancy-related structures affects their formation energies, symmetries, and electronic and optical properties. Using density functional theory, we investigate bond reconstruction mechanisms of monovacancies and…
The deliberate breaking of inversion ($\mathcal{P}$) symmetry in antiferromagnets has recently emerged as an effective means to induce various features, such as the emergence of Berry curvature, spin-valley locking, magnetoelectric…
Scanning tunneling microscopy studies of periodic arrays of triple steps fabricated on single-crystalline Si(5 5 7) wafers demonstrate several possible atomic structures of consecutive steps and Si(1 1 1) terraces maintaining the same…
Ferroelectric materials are promising platforms for controllable photonic devices because of the strong coupling between their spontaneous polarization and optical properties. Yet, these materials remain challenging to design because of the…
Corrosion of Ni-Cr structural alloys in molten fluoride salts is a persistent material degradation problem, yet the atomistic role of grain boundaries in this process remains poorly understood. Here we use reactive molecular dynamics to…
Metallization layers play a key role in the performance and reliability of modern power semiconductor devices. During short-circuit events, rapid heating of power metallization layers induces thermomechanical incompatibility stresses, which…
The magnetic ground state of the altermagnet candidate RuO$_2$ remains controversial, with magnetic signatures observed mainly in epitaxial films. Here we show, using first-principles calculations, that magnetism in epitaxial RuO$_2$ can…
The optoelectronic performance of amorphous and partially crystalline semiconductors is strongly governed by structural disorder, yet establishing direct correlations between structural evolution and carrier transport remains challenging.…
Structural superlubricity, nearly vanishing friction between two structurally incommensurate crystalline surfaces, is a promising avenue for reducing friction in applications, but requires very specific and well-controlled conditions. One…
(In,Ga)N layers are grown by plasma-assisted molecular beam epitaxy on GaN templates. We introduce a two-step protocol that involves switching the growth conditions from initially N-stable to metal-stable. Reflection high-energy electron…
Altermagnets enable spin-split transport without stray magnetic fields, yet converting their momentum-dependent spin splitting into a strong tunnel-junction response requires interface-selected tunneling channels. Here, using density…
Two-dimensional (2D) nanomaterials derived from non-van der Waals (non-vdW) solids offer exceptional physicochemical properties, yet their synthesis is impeded by intrinsic covalent/metallic bonding and high surface reactivity of the…
The recent synthesis of pentagonal PdTe$_2$ monolayer motivates broader research interests in transition-metal ditellurides whose electronic phases are governed by symmetry and structural reconstruction. The pentagonal phase of…
Organic-inorganic hybrid perovskites (OHPs) deliver certified single-junction power conversion efficiencies (PCEs) exceeding 26% and perovskite-silicon tandem values surpassing 34%, yet a substantial gap with the Shockley-Queisser (S-Q)…
Efficient discovery of high-performance materials has been pursued through a variety of data- and AI-driven strategies, among which inverse design, generating materials from desired target properties, has emerged as an important paradigm.…
The rapid advancement of sodium-ion batteries (SIBs) demands robust anode materials capable of delivering high specific capacities while maintaining rapid ion transport kinetics. In this work, we employ first-principles density functional…