%0 Journal Article %1 ISI:000388006400001 %A Adhikari, Bibek %A Sivaraman, Ganesh %A Fyta, Maria %C TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND %D 2016 %I IOP PUBLISHING LTD %J NANOTECHNOLOGY %K DFT; diamondoids; doping; electronic electronics; transport} {molecular %N 48 %R 10.1088/0957-4484/27/48/485207 %T Diamondoid-based molecular junctions: a computational study %V 27 %X In this work, we deal with the computational investigation of diamondoid-based molecular conductance junctions and their electronic transport properties. A small diamondoid is placed between the two gold electrodes of the nanogap and is covalently bonded to the gold electrodes through two different molecules, a thiol group and a N-heterocyclic carbene molecule. We have shown that the thiol linker is more efficient as it introduces additional electron paths for transport at lower energies. The influence of doping the diamondoid on the properties of the molecular junctions has been investigated. We find that using a nitrogen atom to dope the diamondoids leads to a considerable increase of the zero bias conductance. For the N-doped system we show an asymmetric feature of the I-V curve of the junctions resulting in rectification within a very small range of bias voltages. The rectifying nature is the result of the characteristic shift in the bias-dependent highest occupied molecular orbital state. In all cases, the efficiency of the device is manifested and is discussed in view of novel nanotechnological applications.

@article{ISI:000388006400001, abstract = {{In this work, we deal with the computational investigation of diamondoid-based molecular conductance junctions and their electronic transport properties. A small diamondoid is placed between the two gold electrodes of the nanogap and is covalently bonded to the gold electrodes through two different molecules, a thiol group and a N-heterocyclic carbene molecule. We have shown that the thiol linker is more efficient as it introduces additional electron paths for transport at lower energies. The influence of doping the diamondoid on the properties of the molecular junctions has been investigated. We find that using a nitrogen atom to dope the diamondoids leads to a considerable increase of the zero bias conductance. For the N-doped system we show an asymmetric feature of the I-V curve of the junctions resulting in rectification within a very small range of bias voltages. The rectifying nature is the result of the characteristic shift in the bias-dependent highest occupied molecular orbital state. In all cases, the efficiency of the device is manifested and is discussed in view of novel nanotechnological applications.}}, added-at = {2017-05-18T11:32:12.000+0200}, address = {{TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND}}, affiliation = {{Fyta, M (Reprint Author), Univ Stuttgart, Inst Computat Phys, Allmandring 3, D-70569 Stuttgart, Germany. Adhikari, Bibek; Sivaraman, Ganesh; Fyta, Maria, Univ Stuttgart, Inst Computat Phys, Allmandring 3, D-70569 Stuttgart, Germany.}}, article-number = {{485207}}, author = {Adhikari, Bibek and Sivaraman, Ganesh and Fyta, Maria}, author-email = {{mfyta@icp.uni-stuttgart.de}}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/27cd0e2ad82230013eeed7e755e1553ac/hermann}, doi = {{10.1088/0957-4484/27/48/485207}}, eissn = {{1361-6528}}, funding-acknowledgement = {{Junior-professorenprogramm - Ministry of Science, Research and the Arts Baden-Wurttemberg (MWK); German Funding Agency (Deutsche Forschungsgemeinschaft-DFG) {[}SFB 716]; Ministry of Science, Research and the Arts Baden-Wurrttenberg (MWK); German Research Foundation (DFG); DFG; bwHPC initiative}}, funding-text = {{The authors acknowledge financial support from the Junior-professorenprogramm funded by the Ministry of Science, Research and the Arts Baden-Wurttemberg (MWK) and from the collaborative network SFB 716 `Dynamic simulations of systems with large particle numbers' funded by the German Funding Agency (Deutsche Forschungsgemeinschaft-DFG). This research was supported in part by the bwHPC initiative and the bwHPC-C5 project provided through associated compute services of the JUSTUS HPC facility at the University of Ulm. The bwHPC and bwHPC-C5 (http://www.bwhpc-c5.de) are funded by the Ministry of Science, Research and the Arts Baden-Wurrttenberg (MWK) and the German Research Foundation (DFG). Part of this work was performed on the computational resource ForHLR Phase I funded by the Ministry of Science, Research and the Arts Baden-Wurttemberg and DFG.}}, interhash = {6e83140993879269bb883ee890316522}, intrahash = {7cd0e2ad82230013eeed7e755e1553ac}, issn = {{0957-4484}}, journal = {{NANOTECHNOLOGY}}, keywords = {DFT; diamondoids; doping; electronic electronics; transport} {molecular}, keywords-plus = {{SELF-ASSEMBLED MONOLAYERS; N-HETEROCYCLIC CARBENES; ELECTRONIC TRANSPORT; RECTIFICATION; PHOTOEMISSION; CONDUCTANCE; SIMULATION; RECTIFIERS; METALS}}, language = {{English}}, month = {{DEC 2}}, number = {{48}}, number-of-cited-references = {{65}}, publisher = {{IOP PUBLISHING LTD}}, research-areas = {{Science \& Technology - Other Topics; Materials Science; Physics}}, times-cited = {{0}}, timestamp = {2017-05-18T09:32:12.000+0200}, title = {{Diamondoid-based molecular junctions: a computational study}}, type = {{Article}}, volume = {{27}}, web-of-science-categories = {{Nanoscience \& Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied}}, year = {{2016}} }