Molecular-scale thermoelectricity: as simple as 'ABC'

TY - JOUR

T1 - Molecular-scale thermoelectricity: as simple as 'ABC'

AU - Ismael, Ali

AU - Al-Jobory, Alaa

AU - Wang, Xintai

AU - Alshehab, Abdullah

AU - Almutlg, Ahmad

AU - Alshammari, Majed

AU - Grace, Iain

AU - Bennett, Troy L R

AU - Wilkinson, Luke Alexander

AU - Robinson, Benjamin J

AU - Long, Nicholas

AU - Lambert, Colin

PY - 2020/11/1

Y1 - 2020/11/1

N2 - If the Seebeck coefficient of single molecules or self-assembled monolayers (SAMs) could be predicted from measurements of their conductance–voltage (G–V) characteristics alone, then the experimentally more difficult task of creating a set-up to measure their thermoelectric properties could be avoided. This article highlights a novel strategy for predicting an upper bound to the Seebeck coefficient of single molecules or SAMs, from measurements of their G–V characteristics. The theory begins by making a fit to measured G–V curves using three fitting parameters, denoted a, b, c. This ‘ABC’ theory then predicts a maximum value for the magnitude of the corresponding Seebeck coefficient. This is a useful material parameter, because if the predicted upper bound is large, then the material would warrant further investigation using a full Seebeck-measurement setup. On the other hand, if the upper bound is small, then the material would not be promising and this much more technically demanding set of measurements would be avoided. Histograms of predicted Seebeck coefficients are compared with histograms of measured Seebeck coefficients for six different SAMs, formed from anthracene-based molecules with different anchor groups and are shown to be in excellent agreement.

AB - If the Seebeck coefficient of single molecules or self-assembled monolayers (SAMs) could be predicted from measurements of their conductance–voltage (G–V) characteristics alone, then the experimentally more difficult task of creating a set-up to measure their thermoelectric properties could be avoided. This article highlights a novel strategy for predicting an upper bound to the Seebeck coefficient of single molecules or SAMs, from measurements of their G–V characteristics. The theory begins by making a fit to measured G–V curves using three fitting parameters, denoted a, b, c. This ‘ABC’ theory then predicts a maximum value for the magnitude of the corresponding Seebeck coefficient. This is a useful material parameter, because if the predicted upper bound is large, then the material would warrant further investigation using a full Seebeck-measurement setup. On the other hand, if the upper bound is small, then the material would not be promising and this much more technically demanding set of measurements would be avoided. Histograms of predicted Seebeck coefficients are compared with histograms of measured Seebeck coefficients for six different SAMs, formed from anthracene-based molecules with different anchor groups and are shown to be in excellent agreement.

U2 - 10.1039/d0na00772b

DO - 10.1039/d0na00772b

M3 - Article

SN - 2516-0230

VL - 2

SP - 5329

EP - 5334

JO - Nanoscale Advances

JF - Nanoscale Advances

IS - 11

ER -