Indoor light harvesters enable machine learning on fully autonomous IoT devices at 2.72 × 1015 photons per inference.

We study heating and heat dissipation of a single C60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition varies with electron energy and reflects the molecular resonance structure. When the STM tip contacts the fullerene the molecule can sustain much larger currents. Transport simulations explain these effects by molecular heating due to resonant electronphonon coupling and molecular cooling by vibrational decay into the tip upon contact formation.The paradigm of molecular electronics is the use of a single molecule as an electronic device [1]. This concept is sustained on the basis that a single molecule (or a molecular thin film) should withstand the flow of electron current densities as large as 10 10 A/m 2 without degrading. A fraction of these electrons heat the molecular junction through inelastic scattering with the molecule [2]. The temperature at the junction is a consequence of an equilibrium between heating due to electron flow and heat dissipation out of the junction. The former is dominated by the coupling of electronic molecular states with molecular vibrons [2,3,4]. The latter depends on the strength of the vibrational coupling between the "hot" molecular vibrons and the bath degrees of freedom of the "cold" electrodes.Theoretical studies predicted that current-induced heating in molecular junctions can be large enough to affect the reliability of molecular devices [2]. However, experimental access to this information is very limited. Recent studies of the thermally activated force during molecular detachment from a lead [5,6] and of structural fluctuation during attachment to it [7] reveal that the temperature of a molecular junction can reach several hundred degrees under normal working conditions, thus revealing that present devices work on the limit of practical operability [8]. Heat dissipation away from the junction becomes an important issue.In this work, we characterize the mechanisms of heating and heat dissipation induced by the flow of current across a single molecule. Our approach is based on detecting the limiting electron current inducing molecular decomposition at varying applied source-drain bias (i.e. the maximum power one molecule can sustain). We use a low temperature scanning tunneling microscope (STM) to control the flow of electrons through a single C 60 molecule at an increasing rate until the molecule decomposes. By comparing the power applied for decomposition (P dec ) in tunneling regime and in contact with the STM tip we find that it depends significantly on two factors: i) P dec decreases when molecular resonances participate in the transport, evidencing that they enhance the heating; ii) P dec increases as the molecule is contacted to the source and drain electrodes, revealing the heat dissipation by phonon coupling to the leads. A good contact between the single-molecule (SM) device and the leads is hence an important requirement for its ope...

Tuning the energy levels of halide perovskite by controlling the deposition of dipolar self-assembled monolayers.

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

We investigate the influence of molecular vibrations on the tunneling of electrons through an octane−thiolate sandwiched between two gold contacts. The coherent and incoherent tunneling currents are computed using the non-equilibrium Green's functions formalism. Both the system Hamiltonian and the electron−phonon interaction are obtained from first-principles DFT calculations, including a microscopic treatment of the gold contacts. This method allows to study explicitly the influence of each individual vibrational mode and show a detailed analysis of the power dissipated in the molecular wire.