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Tailoring Molecular Devices for its Electronic Properties

V. Lamba, D. Engles, S.K. Pati
Haryana College of Technology & Management, Kaithal, IN

Keywords: density functional theory, electron transport, molecular dynamics, NEGF, nanoscale contacts, two probe systems


In present work we studied Conduction properties of nanoscale contacts DFT/NEGF approach. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport; how the electrode orientation affects interfacial (in between electrode and molecules) electronics. We tried to combine molecular dynamics simulations, with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss the effect on conductance/transport properties from the information about the atomic arrangement and transport channels.
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