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The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
Two-dimensional (2D) materials have disrupted materials science due to the development of van der Waals technology. It enables the stacking of ultrathin layers of materials characterized by vastly different electronic structures to create…
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface between…
Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
The emerging two-dimensional (2D) materials exhibit a wide range of electronic properties, ranging from insulating hexagonal boron nitride, semiconducting transition metal dichalcogenides such as molybdenum disulfide, to semi-metallic…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
Many low electron density Drude (LEDD) materials such as transparent conductive oxide or nitrides have recently attracted interest as alternative plasmonic materials and future nonlinear optical materials. However, the rapidly growing…
Two-dimensional (2D) van der Waals semiconductors represent the thinnest, air stable semiconducting materials known. Their unique optical, electronic and mechanical properties hold great potential for harnessing them as key components in…
Recently, two-dimensional boron sheets have attracted a lot of attentions owing to their structural polymorphs and outstanding properties. And, due to chemical complexity and electron deficiency of B atoms, the 2D boron sheets are easy…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
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…
Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…
While it is well-known that electrode conductivity has a critical impact on rate-performance in battery electrodes, this relationship has been quantified only by computer simulations. Here we investigate the relationship between electrode…
Thick Li-ion battery electrodes with high ion transport rates could enable batteries that cost less and that have higher gravimetric and volumetric energy density, because they require fewer inactive cell-components. Finding ways to…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
Two-dimensional (2D) materials have garnered significant attention in recent years due to their atomically thin structure and unique electronic and optoelectronic properties. To harness their full potential for applications in…