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We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
The unique properties and atomic thickness of two-dimensional (2D) materials enable smaller and better nanoelectromechanical sensors with novel functionalities. During the last decade, many studies have successfully shown the feasibility of…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
Any of two or more two-dimensional (2D) materials with similar properties can be alloyed into a new layered material, namely, 2D alloy. Individual monolayer in 2D alloys are kept together by Van der Waals interactions. The property of…
The ability to manipulate two-dimensional (2D) electrons with external electric fields provides a route to synthetic band engineering. By imposing artificially designed and spatially periodic superlattice (SL) potentials, 2D electronic…
The metal diborides are a class of ceramic materials with crystal structures consisting of hexagonal sheets of boron atoms alternating with planes of metal atoms held together with mixed character ionic/covalent bonds. Many of the metal…
Two-dimensional (2D) nanomaterials derived from non-van der Waals solids are promising due to their fantastic physical and chemical properties, but it remains challenging to obtain 2D atomic laminates with high stability owing to the strong…
Herein, we report an easy, straight forward, and versatile approach to build 0D/2D hybrid nanoparticle/graphene architectures by means of non-covalent chemistry and a modified Layer-by-Layer assembly. Three water soluble perylene diimides…
Two-dimensional (2D) materials have received a lot of interest over the past decade. Especially van der Waals (vdW) 2D materials, such as transition metal dichalcogenides (TMDCs), and their heterostructures exhibit semiconducting properties…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
Atomically thin 2D materials span the common components of electronic circuits as metals, semi-conductors, and insulators, and can manifest correlated phases such as superconductivity, charge density waves, and magnetism. An ongoing…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Size- and shape- dependent unique properties of the metal halide perovskite nanocrystals make them promising building blocks for constructing various electronic and optoelectronic devices. These unique properties together with their easy…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
The end of conventional Dennard scaling and the widening gap between memory bandwidth and arithmetic throughput have made the von Neumann partition a structural bottleneck rather than a transient one. Two-dimensional (2D) materials, with…
Intercalation (ic) of metal atoms into the van der Waals (vdW) gap of layered materials constitutes a facile strategy to create new materials whose properties can be tuned via the concentration of the intercalated atoms. Here we perform…
The study of novel 2D platforms implementing magnetism in tunable van der Waals (vdW) homo- and hetero-structures paves the way to innovative spintronics and magnetic devices. In this study, we unravel the intriguing properties of few-layer…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
One-dimensional (1D) van der Waals heterostructures based on carbon nanotube templates are raising a lot of excitement due to the possibility of creating new optical and electronic properties, by either confining molecules inside their…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) is a versatile class of quantum materials of interest to various fields including, e.g., nanoelectronics, optical devices, and topological and correlated quantum matter. Tailoring…