Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 80: Transport: Molecular Electronics (joint session with TT, CPP, HL, MA, O)
CPP 80.9: Talk
Friday, March 20, 2015, 11:45–12:00, H 0110
Ab-initio model of extended CNT-metal contact — Artem Fediai1,2,3, •Dmitry Ryndyk1,2,3, and Gianaurelio Cuniberti1,2,3 — 1Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany — 2Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany — 3Dresden Center for Computational Materials Science (DCCMS), TU Dresden, 01062 Dresden, Germany
Relevant CNT-metal contacts belong to so-called extended type. Current flows from electrodes into CNT in a distributed manner, and contact resistance depends on the contact length. In such circumstances the standard ab-initio based transport techniques to calculate electron transport should be modified.
We have developed a special method which allows calculation of transport in the systems with metal-CNT contacts at ab-initio level. It takes into account both internal and external parts of the CNT-metal contact and requires simulation of the one principal and two auxiliary atomistic systems. Results of ab-initio calculations are then subjected to special treatment and being used in Green function formalism afterwards.
This method was applied to Al-CNT and Pd-CNT extended contacts. Results agree perfectly with existing experimental data being indeed obtained at a purely ab-initio level.