Table 1 Comparative results for thermoelectric properties of the anthracene molecular junction with amine (\(- \mathrm{NH}_2\)), nitro (\(- \mathrm{NO}_2\)) or methyl (\(- \mathrm{CH}_3\)) as the side group in the \(\mathrm{R}^{\prime }\) and \(\mathrm{R}\) positions mediated by thiol (\(- \mathrm{SH}\)) or isocyanide (\(- \mathrm{NC}\)) as the anchoring group in the \(\mathrm{X}\) position evaluated at \(T = 300 \, \mathrm{K}\).
Coef. | Side group in the \(\mathrm {R}^{\prime }\) position | Side group in the \(\mathrm{R}\) position | ||
|---|---|---|---|---|
\(\mathrm{-SH}\) anchoring group | \(\mathrm{-NC}\) anchoring group | \(\mathrm{-SH}\) anchoring group | \(\mathrm{-NC}\) anchoring group | |
G | \({-\mathrm {NH}_2}> {-\mathrm {NO}_2} > {-\mathrm {CH}_3}\) | \({-\mathrm {NO}_2}> {-\mathrm {CH}_3} > {-\mathrm {NH}_2}\) | \({-\mathrm {NH}_2}> {-\mathrm {CH}_3} > {-\mathrm {NO}_2}\) | \({-\mathrm {NO}_2}> {-\mathrm {CH}_3} > {-\mathrm {NH}_2}\) |
\(K_{\mathrm {el}}\) | \({-\mathrm {NH}_2}> {-\mathrm {NO}_2} > {-\mathrm {CH}_3}\) | \({-\mathrm {CH}_3}> {-\mathrm {NO}_2} > {-\mathrm {NH}_2}\) | \({-\mathrm {NH}_2}> {-\mathrm {CH}_3} > {-\mathrm {NO}_2}\) | \({-\mathrm {NO}_2}> {-\mathrm {CH}_3} > {-\mathrm {NH}_2}\) |
S | \({-\mathrm {NH}_2}> {-\mathrm {NO}_2} > {-\mathrm {CH}_3}\) | \({-\mathrm {CH}_3}> {-\mathrm {NH}_2} > {-\mathrm {NO}_2}\) | \({-\mathrm {NH}_2}> {-\mathrm {CH}_3} > {-\mathrm {NO}_2}\) | \({-\mathrm {CH}_3}> {-\mathrm {NH}_2} > {-\mathrm {NO}_2}\) |
ZT | \({-\mathrm {NH}_2}> {-\mathrm {NO}_2} > {-\mathrm {CH}_3}\) | \({-\mathrm {CH}_3}> {-\mathrm {NH}_2} > {-\mathrm {NO}_2}\) | \({-\mathrm {NH}_2}> {-\mathrm {CH}_3} > {-\mathrm {NO}_2}\) | \({-\mathrm {CH}_3}> {-\mathrm {NH}_2} > {-\mathrm {NO}_2}\) |
