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Promoting performance of generation and transport of hot carriers in metal/semiconductor junctions is critical for harvesting energy of hot carriers. However, the low injection efficiency of hot carriers generated in the commonly used noble metals such as Au hinder the applications of hot-carrier devices. Here, we proposed that metallic TiN might be a better plasmonic material than the noble metals for generating and transporting hot carriers, based on first-principles calculations and Monte Carlo simulations. For the TiN/TiO2 junction, the concentration of hot carriers near the Fermi level is high, the lifetime and mean free path of the hot carriers are long, and the injection efficiency is large. The optimal injection efficiency could be achieved in a core/shell cylindrical TiN/TiO2 junction with the thickness of TiN ~ 5 nm and the incident photon energy ~ 0.6 eV.
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the ideal ten
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high pressure.
We theoretically investigate how each orbital and valley play a role for high thermoelectric performance of SnSe. In the hole-doped regime, two kinds of valence band valleys contribute to its transport properties: one is the valley near the U-Z line,
Based on the exact muffin-tin orbitals (EMTOs), we developed a first-principles method to calculate the current operators and investigated the anomalous Hall effect in bcc Fe as an example, with which we successfully separated the skew scattering con
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired by this accomplishment, in this work we conduct first-principles bas