Related papers: The Difficulty of Gate Control in Molecular Transi…

We study all-carbon-hydrogen molecular transistors where zigzag graphene nanoribbons play the role of three metallic electrodes connected to a ring-shaped 18-annulene molecule. Using the nonequilibrium Green function formalism combined with…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Green's functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are…

Despite the great promise of carbon nanotube field effect transistors (CNT FETs) for applications in chemical and biochemical detection, a quantitative understanding of sensor responses is lacking. To explore the role of electrostatics in…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

Carbon nanotube field-effect transistors (CNT FETs) have been proposed as possible building blocks for future nano-electronics. But a challenge with CNT FETs is that they appear to randomly display varying amounts of hysteresis in their…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…

We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…

Electrostatic gating lies in the heart of modern FET-based integrated circuits. Usually, the gate electrode has to be placed very close to the conduction channel, typically a few nanometers, in order to achieve efficient tunability.…

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

Tunnel Field Effect Transistors (TFET) have extremely low leakage current, exhibit excellent subthreshold swing and are less susceptible to short channel effects. However, TFETs do face certain special challenges, particularly with respect…

Quantum spin Hall insulators, recently realized in HgTe/(Hg,Cd)Te quantum wells, support topologically protected, linearly dispersing edge states with spin-momentum locking. A local magnetic exchange field can open a gap for the edge…

We present a novel electronic-structure modulation transistor (EMT), which can possibly be used for post-CMOS logic applications. The device principle is based on the bandwidth modulation of a midgap or near-midgap localized state in the…

Manipulating quantum state via electrostatic gating has been intriguing for many model systems in nanoelectronics. When it comes to the question of controlling the electron spins, more specifically, the magnetism of a system, tuning with…

Low-dimensional semiconductors have been widely exploited in thermoelectric energy conversion for high efficiencies due to their suppressed lattice thermal conduction, sharply defined electronic density of states, and tunable…

Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…

Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in 'ballistic' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively…

Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…