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The exotic properties of two-dimensional (2D) materials and 2D heterostructures, built by forming heterogeneous multi-layered stacks, have been widely explored across a number of subject matters following the goal to invent, design, and…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Enhanced optical absorption in two-dimensional (2D) materials has recently moved into the focus of nanophotonics research. In this work, we present a gain-assisted method to achieve critical coupling and demonstrate the maximum absorption…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), black phosphorus (BP) and related derivatives, have attracted great attention due to their advantages of flexibility, strong light-matter…
We investigate the space distribution of carrier density and the compressibility of two-dimensional (2D) electron systems by using the local density approximation. The strong correlation is simulated by the local exchange and correlation…
Two-dimensional crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spinorbit effects. Being atomically thin, the low amount…
Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel…
Polymer nanocomposites based on 2D materials as fillers are the target in the industrial sector, but the ability to manufacture them on a large scale is very limited, and there is a lack of tools to scale up the manufacturing process of…
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Mott insulators form because of strong electron repulsions, being at the heart of strongly correlated electron physics. Conventionally these are understood as classical "traffic jams" of electrons described by a short-ranged entangled…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…
The adhesion of two-dimensional (2D) materials to other surfaces is so far believed to be a solid-solid mechanical contact. Here, we conduct both atomistic simulations and theoretical modeling to show that there exists a reversible…
Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Despite being only a few atoms thick, single-layer two-dimensional (2D) materials display strong electron-photon interactions that could be utilized in efficient light modulators on extreme subwavelength scales. In various applications…