TY - JOUR
T1 - Quantum Transport Through Tunable Molecular Diodes
AU - Obodo, Tobechukwu Joshua
AU - Murat, Altynbek
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.
PY - 2017/8/4
Y1 - 2017/8/4
N2 - Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
AB - Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
UR - http://hdl.handle.net/10754/625345
UR - https://www.nature.com/articles/s41598-017-07733-4
UR - http://www.scopus.com/inward/record.url?scp=85026860220&partnerID=8YFLogxK
U2 - 10.1038/s41598-017-07733-4
DO - 10.1038/s41598-017-07733-4
M3 - Article
C2 - 28779146
SN - 2045-2322
VL - 7
JO - Scientific Reports
JF - Scientific Reports
IS - 1
ER -