Graphene nanoribbon (GNR) devices are being extensively investigated as possible
candidates for replacing silicon-channel devices in the next-generation integrated circuits …

Excellent thermoelectric performance in molecular junctions requires a high power factor, a
low thermal conductance, and a maximum figure of merit (ZT) near the Fermi level. In the …

Thermal transport across graphene/hexagonal boron nitride (h-BN) nanoribbon interface is
investigated using nonequilibrium molecular dynamics method. It is found that the heat …

A first-principles investigation is carried out on palladium (Pd)-doped armchair graphene
nanoribbons (AGNRs) to investigate their structural, electronic and transport properties. The …

Molecular spintronics is a new and emergent sub-area of spintronics that has the potential
use in future information storage, magnetic sensing and quantum computing. We investigate …

In this work, we have studied the transport properties of a 2.55 nm graphene nanoribbon
field-effect transistor by the first principle study. The gate voltage (V gate) shows good …

Rational design of model structure and effective strategy to overcome inherent mismatch
between molecular orbital energy and Fermi level (FL) of electrodes are the key …

By using density functional theory calculations combined with the nonequilibrium Green's
function method and machine learning, we systematically studied the thermoelectric …

Abstract Employing nonequilibrium Green's Functions in combination with density functional
theory, the electronic transport properties of armchair graphene nanoribbon (GNR) devices …

We report a systematic computational search of molecular frameworks for intrinsic
rectification of electron transport. The screening of molecular rectifiers includes 52 …