Charge transfer through single molecule contacts: How reliable are rate descriptions?

• Denis Kast,
• L. Kecke and
• J. Ankerhold

Beilstein J. Nanotechnol. 2011, 2, 416–426, doi:10.3762/bjnano.2.47

• experimental data. For this purpose, basically two strategies have been followed. One is based on ab initio schemes that have been successfully employed for isolated molecular structures, such as, e.g., density functional theory (DFT). Combining DFT with nonequilibrium Green’s functions (NEGF) allows us to

• powerful of which are nonequilibrium Green’s functions [14][15]. However, conceptually simpler, easier to implement, and often better at revealing the physics, are treatments in terms of master or rate equations. Being approximations to the NEGF frame in certain ranges of parameters space, they sometimes

• , namely, a molecular contact with a single molecular level coupled to a prominent vibronic mode (phonon) which itself may or may not be embedded in a bosonic heat bath. We develop rate descriptions of various complexity, place them into the context of NEGF, and compare them with exact solutions. The