Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method.

Context: Photodetectors utilizing donor/acceptor (D/A) molecules have the capacity to detect light through molecular interactions between a donor and an acceptor molecule. These devices leverage electronic or optical changes within molecules when exposed to light, resulting in observable modifications. The unique properties of photodetectors with D/A molecules make them valuable tools in various fields, including molecular electronics.

A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis.

Context: In this paper, we simulate a single-molecule diode to calculate the effective coupling and investigate the conductivity, as well as the effect of the electric field on these two parameters. First, we obtain the molecule states and energies at 0 V. The next step is to calculate the electrode/molecule coupling using the obtained electrode and molecule Hamiltonian.