Related papers: Computational methods for 2D materials modelling
Simulation has become the evaluation method of choice for many areas of distributing computing research. However, most existing simulation packages have several limitations on the size and complexity of the system being modeled. Fine…
Real-world applications of computational fluid dynamics often involve the evaluation of quantities of interest for several distinct geometries that define the computational domain or are embedded inside it. For example, design optimization…
The multi-scale nature of architectured materials raises the need for advanced experimental methods suitable for the identification of their effective properties, especially when their size is finite and they undergo extreme deformations.…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. However, the current 2D semiconductors suffer from intrinsically low carrier mobility at room temperature, which…
Two-dimensional (2D) materials have received extensive research attentions over the past two decades due to their intriguing physical properties (such as the ultrahigh mobility and strong light-matter interaction at atomic thickness) and a…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
Optical spectroscopy techniques such as differential reflectance and transmittance have proven to be very powerful techniques to study 2D materials. However, a thorough description of the experimental setups needed to carry out these…
Recent research in two-dimensional (2D) materials has boosted a renovated interest in the p-n junction, one of the oldest electrical components which can be used in electronics and optoelectronics. 2D materials offer remarkable flexibility…
The term 'tomography' is commonly applied to the idea of studying properties of a medium by the modifications this medium induces to a known probe propagating through it. In the context of ultrarelativistic heavy-ion collisions, rare high…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
Two-dimensional (2D) layered materials hosting dislocations have attracted considerable research attention in recent years. In particular, screw dislocations can result in a spiral topology and an interlayer twist in the layered materials,…
We investigate light propagation through materials with periodically modulated gain/loss profile in both transverse and longitudinal directions, i.e. in material with two-dimensional modulation in space. We predict effects of…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We study generic properties of strongly interacting matter at finite density as relevant to heavy-ion collisions at moderate beam energies or the physics of neutron stars and their mergers. Because of the fermion-sign problem in lattice…
We developed a discrete two-dimensional model of a cantilever which incorporates the effects of inhomogeneity, the geometry of an attached particle, and the influence of external time-dependent forces. We provide a comparison between the…
The detection and classification of exfoliated two-dimensional (2D) material flakes from optical microscope images can be automated using computer vision algorithms. This has the potential to increase the accuracy and objectivity of…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The combination of theory and simulation is necessary in the investigation of properties of complex systems where each method alone cannot do the task properly. Theory needs simulation to test ideas and to check approximations. Simulation…