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Two-dimensional (2D) molybdenum disulfide (MoS2) holds great promise in electronic and optoelectronic applications owing to its unique structure and intriguing properties. The intrinsic defects such as sulfur vacancies (SVs) of MoS2…
The effects of inter-defect interaction and impurity disorder on defect thermodynamics, local ion coordination, and oxidation in acceptor-doped wide-gap ABO3 perovskites are explored using the developed statistical theory and Monte Carlo…
Growth processes in many living organisms create thin, soft materials with an intrinsically hyperbolic geometry. These objects support novel types of mesoscopic defects - discontinuity lines for the second derivative and branch points -…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Codeposition of two molecular species [CuPc (donor) and PFP (acceptor)] on noble metal (111) surfaces leads to the self-assembly of an ordered mixed layer with maximized donor-acceptor contact area. The main driving force behind this…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
We use continuum simulations to study the impact of friction on the ordering of defects in an active nematic. Even in a frictionless system, +1/2 defects tend to align side-by-side and orient antiparallel reflecting their propensity to…
Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
Tailoring the chemical composition of a high entropy oxide (HEO) is a powerful approach to enhancing desirable material properties. However, the targeted synthesis of HEO materials is often hindered by competing stabilizing and…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Helium accumulation in structural ceramics used in nuclear, fusion, and aerospace systems causes swelling, cracking, and early failure, yet controlling this damage has remained elusive. Here, we introduce defect landscape engineering, the…
The complex physics and numerous failure modes of structural impact creates challenges when designing for impact resistance. While simple geometries of layered material are conventional, advances in 3D printing and additive manufacturing…
The freezing of colloidal suspensions is encountered in many natural and engineering processes. It can be harnessed through a process known as ice templating, to produce porous materials and composites exhibiting unique functional…
Comprehending sound damping is integral to understanding the anomalous low temperature properties of glasses. Despite decades of studies, the underlying mechanism of sound damping in glasses is still debated. In this perspective we review…
Optimizing the design of complex systems requires navigating interdependent decisions, heterogeneous components, and multiple objectives. Our monotone theory of co-design offers a compositional framework for addressing this challenge,…