Materials Science
Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid…
Circular Dichroism (CD) spectroscopy has evolved from a purely solution based method towards a powerful tool in the analysis of chiral thin films. Although a straightforward technique, the genuine CD signal is often accompanied by artifacts…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
We develop a general theory of crystal truncation rod (CTR) scattering from vicinal surfaces with a coherently strained heteroepitaxial film. The formalism incorporates film-induced interference fringes, full elastic lattice distortion,…
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…
In artificial spin ice (ASI), magnetic interactions between nanomagnets determine both the stable states and the switching pathways under an applied field. Here, first-order reversal curve (FORC) measurements are used to map how these…
The radiation tolerance of gallium nitride under extreme conditions is critical for its deployment in next-generation electronic and optoelectronic devices, yet the microscopic mechanisms governing swift heavy ion induced damage at elevated…
Metal-insulator transitions (MITs) in correlated oxides offer immense potential for next-generation Mottronic devices. However, their integration into practical applications is often hindered by the coupling of MITs with symmetry-lowering…
The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated molecular dynamics and first-principles calculations, we…
Many-body interactions can couple electronic states in one layer with collective excitations in the adjacent layer, providing a route to tailor properties of heterostructures. However, detecting and quantifying interlayer many-body…
Perovskite-silicon tandem technology has exceeded the single junction theoretical efficiency limit. However, there is still distance to the thermodynamic limit mainly caused by the fill factor. This work presents a methodology to illustrate…
All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of…
The spin-S Heisenberg antiferromagnet on the two-dimensional lattice is investigated for S=1/2 and S=1. We consider interaction at isolated dimers ($J_{\rm d}$) and interaction bonds that form the bounce lattice ($J_{\rm b}$). For $J_{\rm…
Three-dimensional (3D) topological ferroelectric (FE) insulators, in which topological and FE orders naturally coexist, enable field-controlled spintronic devices. In this work, we predict a new structure of bismuth monohalides Bi4Br4 and…
Low-loss magnetic insulating thin films are promising for information transport via magnons, where isotropic in-plane magnon propagation is desirable. We report nonlocal measurements of electrically and thermally generated magnons in…
The tailored optical properties of $(In_xGa_{1-x})_2O_3$ microcrystalline films were studied as a function of composition x via transmission, Urbach energy analysis, and spatial photoluminescence (PL) mapping of the self-trapped hole (STH)…
Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We…
Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…
Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and its pressure coefficient are calculated using first…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…