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The negative Poisson`s ratio (NPR) is a novel property of materials, which enhances the mechanical feature and creates a wide range of application prospects in lots of fields, such as aerospace, electronics, medicine, etc. Fundamental…
2D materials provide a platform for strong light--matter interactions, creating wide-ranging design opportunities via new-material discoveries and new methods for geometrical structuring. We derive general upper bounds to the strength of…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
First isolated in 2004, graphene monolayers display unique properties and promising technological potential in next generation electronics, optoelectronics, and energy storage. The simple yet effective methodology, mechanical exfoliation…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Graphene is a material of excellent mechanical properties, which make it an ideal fiber for reinforcing metal. Since iron is the most used metal in the world, reinforcing iron with graphene can reduce the overall requirement of material in…
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Moir\'e-pattern based potential engineering has become an important way to explore exotic physics in a variety of two-dimensional condensed matter systems. While these potentials have induced correlated phenomena in almost all commonly…
Graphene is a rapidly rising star on the horizon of materials science and condensed matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality and, despite its short history, has…
Graphene has been one of the most investigated materials in the last decade. Its unique optoelectronic properties have indeed raised it to an ideal and revolutionary candidate for the development of entirely novel technologies across the…
The newly synthesized BeN4 monolayer has introduced a novel group of 2D materials called nitrogen-rich 2D materials. In the present study, the anisotropic mechanical and thermal properties of three members of this group, BeN4, MgN4, and…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
Two-dimensionally extended amorphous carbon ("amorphous graphene") is a prototype system for disorder in 2D, showing a rich and complex configurational space that is yet to be fully understood. Here we explore the nature of amorphous…
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…