Related papers: Hot carrier distribution engineering by alloying: …
Hot-carrier solar cells use the photon excess energy, that is, the energy exceeding the absorber bandgap, to do additional work. These devices have the potential to beat the upper limit for the photovoltaic power conversion efficiency set…
Hot charge carrier extraction from metallic nanostructures is a very promising approach for applications in photo-catalysis, photovoltaics and photodetection. One limitation is that many metallic nanostructures support a single plasmon…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
Laser Powder Bed Fusion has become a widely adopted method for metal Additive Manufacturing (AM) due to its ability to mass produce complex parts with increased local control. However, AM produced parts can be subject to undesirable…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
The past few years have witnessed the rapid development of liquid metal dealloying to fabricate nano-/meso-scale porous and composite structures with ultra-high interfacial area for diverse materials applications. However, this method…
Energy-level alignment (ELA) at buried interfaces between electrode and molecular materials sets charge injection barriers, carrier selectivity, and ultimately device efficiency, yet it is challenging to quantify under operating conditions.…
The Latent heat storage technology is being used worldwide to bridge the gap between supply and demand of energy. The material store energy during the charging process (melting) and releases energy during the discharging process…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
Sykes {\it et al.} [Proc. Natl. Acad. Sci. {\bf 102}, 17907 (2005)] have reported how electrons injected from a scanning tunneling microscope modify the diffusion rates of H buried beneath Pd(111). A key point in that experiment is the…
A thermophotovoltaic (TPV) energy converter harnesses thermal photons emitted by a hot body and converts them to electricity. When the radiative heat exchange between the emitter and PV cell is spectrally monochromatic, the TPV system can…
In conventional solar cell semiconductor materials (predominantly Si) photons with energy higher than the band gap initially generate hot electrons and holes, which subsequently cool down to the band edge by phonon emission. Due to the…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
Carrier transport in gated 2D graphene monolayers is theoretically considered in the presence of scattering by random charged impurity centers with density $n_i$. Excellent quantitative agreement is obtained (for carrier density $n >…
Hot carrier solar cell is proposed where charge carriers are cooled adiabatically in the charge transport layers adjoining the absorber. The device resembles an ideal thermoelectric converter where thermopower, and therefore also carrier…