Can room-temperature data for tunneling molecular junctions be analyzed within a theoretical framework assuming zero temperature?

Abstract

Routinely, experiments on tunneling molecular junctions report values of conductances (G_RT) and currents (I_RT) measured at room temperature. On the other hand, theoretical approaches based on simplified models provide analytic formulas for the conductance (G_0K) and current (I_0K) valid at zero temperature. Therefore, interrogating the applicability of the theoretical results deduced in the zero-temperature limit to real experimental situations at room temperature (i.e., G_RT ≈ G_0K and I_RT ≈ I_0K) is a relevant aspect. Quantifying the pertaining temperature impact on the transport properties computed within the ubiquitous single-level model with Lorentzian transmission is the specific aim of the present work. Comprehensive results are presented for broad ranges of the relevant parameters (level's energy offset ε₀ and width Γ_a, and applied bias V) that safely cover values characterizing currently fabricated junctions. They demonstrate that the strongest thermal effects occur at biases below resonance (2|ε₀| − δε₀ − 0.3 ≲ |eV| − 0.3 ≲ 2|ε₀|). At fixed V, they affect an ε₀-range whose largest width δε₀ is about nine times larger than the thermal energy (δε₀ ≈ 3πk_BT) at Γ_a → 0. The numerous figures included aim to convey a quick overview on the applicability of the zero-temperature limit to a specific real junction. In quantitative terms, the conditions of applicability are expressed as mathematical inequalities involving elementary functions. They constitute the basis of a proposed interactive data-fitting procedure, which aims to guide experimentalists interested in data processing in a specific case.