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The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has…
Theoretical research has been conducted to study how geometry affects charge and spin transport in $\beta\mathrm{12}$ borophene quantum dots, which are confined systems. The study examined two distinct central regions, which included a…
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded $\pi$-conjugated graphene nanoribbons (GNRs), are a family of carbon nanomaterials that are receiving increasing attention…
The atomically-precise controlled synthesis of graphene stripes embedded in hexagonal boron nitride opens up new possibilities for the construction of nanodevices with applications in sensing. Here, we explore properties related to…
Electronic and thermal transport properties in two-dimensional (2D) semiconductors have been extensively investigated due to their potential to miniaturize transistors. Microscopically, electron-phonon interactions are considered the…
Graphene subject to a spatially uniform, circularly-polarized electric field supports a Floquet spectrum with properties akin to those of a topological insulator, including non-vanishing Chern numbers associated with bulk bands and…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
The electronic transport properties of two junctions (BGB, GBG) made of borophene (B) and graphene (G) are investigated. Using the transfer matrix method with Chebyshev polynomials, we have studied single and multiple barriers in a…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
In this work, we study the electronic and transport properties of phosphorene nanorings in two perpendicular directions (zigzag and armchair directions) in the presence of zigzag metallic source and drain leads. Our results are based on the…
Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…
We examine 2D electron transport through a long narrow channel driven by an external electric field in presence of diffusive boundary scattering. At zero temperature, we derive an analytical solution of the transition from ballistic to…
Armchair biphenylene nanoribbons are investigated by using density functional theory. The nanoribbon that contains one biphenylene subunit in a unit cell is a semiconductor with a direct band gap larger than 1 eV, while that containing four…
We present a detailed study of the high-current transport properties of graphene devices patterned in a four-point configuration. The current tends to saturate as the voltage across graphene is increased but never reaches the complete…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…