Related papers: Substrate-aware computational design of two-dimens…
Recent experimental utilization of liquid substrate in the production of two-dimensional crystals, such as graphene, together with a general interest in amorphous materials, raises the following question: is it beneficial to use a liquid…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
The fascinating realm of strain engineering and wetting transitions in two-dimensional (2D) materials takes place when placed on a two-dimensional array of nanopillars or one-dimensional rectangular grated substrates. Our investigation…
Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…
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…
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties…
Semiconductor research has shifted towards exploring two-dimensional (2D) materials as candidates for next-generation electronic devices due to the limitations of existing silicon technology. Transition Metal Dichalcogenides (TMDCs) stand…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
One of the enduring challenges in graphene research and applications is the extreme sensitivity of its charge carriers to external perturbations, especially those introduced by the substrate. The best available substrates to date, graphite…
Copper nanowires are widely used as on-chip interconnects due to superior conductivity. However, with aggressive Cu interconnect scaling, the diffusive surface scattering of electrons drastically increases the electrical resistivity. In…
Despite 2D materials holding great promise for a broad range of applications, the proliferation of devices and their fulfillment of real-life demands are still far from being realized. Experimentally obtainable samples commonly experience a…
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since…
Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…
Recent progress in the synthesis and assembly of two-dimensional (2D) materials has laid the foundation for various applications of atomically thin layer films. These 2D materials possess rich and diverse properties such as layer-dependent…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
High throughput characterization and processing techniques are becoming increasingly necessary to navigate multivariable, data-driven design challenges for sensors and electronic devices. For two-dimensional materials, device performance is…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
Molybdenum sulfides are in the spotlight of materials science thanks to their interesting properties for applications in optoelectronics, nanocomposites, lubricants, and catalysis. The structural characterization of Molybdenum sulfides is a…
Atomically thin two dimensional (2D) layered materials have emerged as a new class of material for nanoelectromechanical systems (NEMS) due to their extraordinary mechanical properties and ultralow mass density. Among them, graphene has…