Nonequilibrium electronic transport properties of Diphenyl ethynylene: Effect of anchoring groups

Over the past decade, molecular devices have received significant attention owing to their great potential applications in atomic-scale circuits. Many interesting physical properties have been predicted theoretically and verified experimentally, such as negative different resistance (NDR), molecular rectification, and field-effect characteristics, etc [۱]. One extensively employed method for theoretical study of molecular junction is based on density functional theory combined with non-equilibrium Green’s Function technique (NEGF-DFT). Molecular junction is an open, semi-infinite, non-periodic, non-equilibrium system [۲].To get the molecular rectification, the electron donating groups and electron withdrawing groups (F, CF۳, Me, OMe, NMe۲) are placed on the different position of the Diphenyl ethynylene (DPE) molecular wire.

کلیدواژه ها:

Non-equilibrium Green’s function ، Rectifying effect ، NDR behavior