TY - JOUR
T1 - Interaction-induced negative differential resistance in asymmetric molecular junctions
AU - Leijnse, Martin Christian
AU - Sun, W.
AU - Nielsen, Mogens Brøndsted
AU - Hedegård, Per
AU - Flensberg, Karsten
PY - 2011/3/14
Y1 - 2011/3/14
N2 - Combining insights from quantum chemistry calculations with master equations, we discuss a mechanism for negative differential resistance (NDR) in molecular junctions, operated in the regime of weak tunnel coupling. The NDR originates from an interplay of orbital spatial asymmetry and strong electron-electron interaction, which causes the molecule to become trapped in a nonconducting state above a voltage threshold. We show how the desired asymmetry can be selectively introduced in individual orbitals in, e.g., oligo(phenyleneethynylene)-type molecules by functionalization with a suitable side group, which is in linear conjugation to one end of the molecule and cross-conjugated to the other end.
AB - Combining insights from quantum chemistry calculations with master equations, we discuss a mechanism for negative differential resistance (NDR) in molecular junctions, operated in the regime of weak tunnel coupling. The NDR originates from an interplay of orbital spatial asymmetry and strong electron-electron interaction, which causes the molecule to become trapped in a nonconducting state above a voltage threshold. We show how the desired asymmetry can be selectively introduced in individual orbitals in, e.g., oligo(phenyleneethynylene)-type molecules by functionalization with a suitable side group, which is in linear conjugation to one end of the molecule and cross-conjugated to the other end.
M3 - Journal article
SN - 0021-9606
VL - 134
SP - 104107/1-7
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 10
ER -