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Exact Analytic Formula for Conductance Predicting a Tunable Sommerfeld–Arrhenius Thermal Transition within a Single‐Step Tunneling Mechanism in Molecular Junctions Subject to Mechanical Stretching

“…MO energy offsets estimated for real molecular junctions fabricated with Zn‐porphyrin, [ 16,18 ] diarylethene, [ 22,36 ] and perylene diimide [ 23 ] fall in the above range ($$|\varepsilon _0|\approx 0.15 - 0.35$$ eV). Even smaller values $$|\varepsilon _0|\approx 50$$ meV were estimated for alkanedithiolates functionalized with ferrocene.…”

“…[1][2][3][4][5][6][7][8][9][10][11][12][13] Notable exceptions claiming a significant T dependence of the transport by tunneling exist. [14][15][16][17][18][19][20][21][22][23] In nearly resonant cases (|𝜀 0 | ≲ 0.1 eV), temperature dependent currents can arise due to the thermal broadening of the electronic Fermi distribution in electrodes. [14,21] Where experimentally available, the impact of the electrodes' work function turned out to be extremely useful for discriminating whether the temperature dependence is due to transport by hopping or transport by tunneling.…”

“…As a rule, temperature independent conductance data measured in molecular junctions are interpreted as evidence of single-step charge transport by tunneling while a pronounced temperature dependent conductance is taken as indication of a two-step hopping mechanism [1][2][3][4][5][6][7][8][9][10][11][12][13]. Notable exceptions claiming a significant T dependence of the transport by tunneling exist [14][15][16][17][18][19][20][21][22][23]. In nearly resonant cases (|ε 0 | 0.1 eV), temperature dependent currents can arise due to the thermal broadening of the electronic Fermi distribution in electrodes [14,21].…”

Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods'" by Opodi et al

“…This low temperature limit (expressed by eqn (6a) and (6b) below) assumes a negligible variation of the transmission function (which is controlled by ε 0 and Γ) within energy ranges of widths ∼ k B T around the electrodes' Fermi level wherein electron states switch between full ( f ≈ 1) and empty ( f ≈ 0) occupancies. Away from resonance, Γ (usually a small value, Γ |ε 0 |, see eqn (11)) plays a negligible role and…”

“…and via eqn (8) 3,11 |eV | < 1.4 |ε 0 | or, equivalently (12a) |eV | < 1.25 eV t (cf. eqn ( 13)) (12b)…”