Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi 2 -Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used 'mixing rules' to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that crossinterface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi 2 -Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.2
We study of the appearance and evolution of several anomalous (i.e., G < G(0) D 2e(2)/h) conductance plateaus in an In(0.52)Al(0.48)As/InAs quantum point contact (QPC). This work was performed at T = 4:2 K as a function of the offset bias ΔV(G) between the two in-plane gates of the QPC. The number and location of the anomalous conductance plateaus strongly depend on the polarity of the offset bias. The anomalous plateaus appear only over an intermediate range of offset bias of several volts. They are quite robust, being observed over a maximum range of nearly 1 V for the common sweep voltage applied to the two gates. These results are interpreted as evidence for the sensitivity of the QPC spin polarization to defects (surface roughness and impurity (dangling bond) scattering) generated during the etching process that forms the QPC side walls. This assertion is supported by non-equilibrium Green function simulations of the conductance of a single QPC in the presence of dangling bonds on its walls. Our simulations show that a spin conductance polarization as high as 98% can be achieved despite the presence of dangling bonds. The maximum in is not necessarily reached where the conductance of the channel is equal to 0:5G(0).
Organic reactions in microdroplets can be orders of magnitude faster than their bulk counterparts. We hypothesize that solvation energy differences between bulk and interface play a key role in the intrinsic rate constant increase and test the hypothesis with explicit solvent calculations. We demonstrate for both the protonated phenylhydrazine reagent and the hydrazone transition state (TSB) that molecular orientations which place the charge sites at the surface confer high energy. A pathway in which this high-energy form transforms into a fully solvated TSB has a lower activation energy than bulk by some 59 kJ/mol, a result that is consistent with experimental rate acceleration studies.
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