Orientational control of molecular scale thermoelectricity

Abstract

Through a comprehensive study, we demonstrate that single-molecule junctions formed from asymmetric molecules with different terminal groups can exhibit Seebeck coefficients, whose sign depends on the orientation of the molecule within the junction.

20-State Molecular Switch in a Li@C60 Complex

“…To simulate the likely contact configuration during a break-junction experiment, we employed gold metal electrodes constructed from six layers of Au(111), each containing 30 gold atoms, and further terminated with a pyramid of gold atoms. After relaxing each molecular junction (along with PF 6 – as the counterion to keep the whole system natural) − with different off-center displacements, varying from 1.2 to 1.4 Å, we calculated the electrical conductance for the 20 most energetically favorable orientations shown in Table S1, using the GOLLUM quantum transport code (for more details, see the DFT-Based Transport Simulations section in the Supporting Information).…”

Orientation preference control: a novel approach for tailoring molecular electronic functionalities

“…S13-S15, ESI †). To simulate the electron transport [44][45][46] through SAMs, we modelled the three-terminal junction shown in the top panels of Fig. S22-S24 (ESI †) (with detailed explanation in the ESI, † section 2.7).…”

Impact of the terminal end-group on the electrical conductance in alkane linear chains

“…1–8 Moreover, the electrical conductance and Seebeck coefficient of single molecules can be controlled in a deterministic manner by chemically varying their anchor groups to external electrodes and this research focuses on this parameter. 9–16…”

“…[1][2][3][4][5][6][7][8] Moreover, the electrical conductance and Seebeck coefficient of single molecules can be controlled in a deterministic manner by chemically varying their anchor groups to external electrodes and this research focuses on this parameter. [9][10][11][12][13][14][15][16] In this study, we look to demonstrate that the nature or type of anchor groups used to bind molecules to metal electrodes also affects transport through single-molecule junctions. [17][18][19][20] This research describes the effects of anchoring groups on the conductance of single molecules using n-alkane single chains as a model system.…”