Related papers: Route to Achieving Enhanced Quantum Capacitance in…
The quantum Hall effect is widely used for the investigation of fundamental phenomena, ranging from topological phases to composite fermions. In particular, the discovery of a room temperature resistance quantum in graphene is significant…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
We show that, in graphene with a small concentration of adatoms, the total magnetic moment $\mu_T$ can be switched on and off by varying the Fermi energy $E_F$, either by applying a gate voltage or by suitable chemical doping. Our…
Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…
Molecular dynamics simulations were used to explain the origin and properties of electrical double-layer capacitance in short graphene nanochannels with width below 2 nm. The results explain the previously reported experimental result on…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Quantum charge pumping, the quantum coherent generation of a dc current at zero bias through time dependent potentials, provides outstanding opportunities for metrology and the development of new devices. The long electronic coherence times…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
The quantum Hall effect is a remarkable manifestation of quantized transport in a two-dimensional electron gas. Given its technological relevance, it is important to understand its development in realistic nanoscale devices. In this work we…
Graphene is a promising material for energy storage, especially for high performance supercapacitors. For real time high power applications, it is critical to have high specific capacitance with fast charging time at high current density.…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
The ability to tune charge storage properties of graphene oxide (GO) is of utmost importance for energy conversion applications. Here we show that electrochemical reduction of GO is highly sensitive to the cations present in the solution.…
We present a simple technique to fabricate graphene quantum dots in a cryostat. It relies upon the controlled rupture of a suspended graphene sheet subjected to the application of a large electron current. This results in the in-situ…
In the present paper, using Pseudo-Quantum Electrodynamics to describe the interaction between electrons in graphene, we investigate the longitudinal and optical conductivities of a neutral graphene sheet near a grounded perfectly…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
The interband and intraband conductivities of doped graphene were theoretically investigated beyond the linear response. The new dependences of induced currents on frequency and amplitude of external electric field, the graphene temperature…