相关论文: Visualizing the Link Between Nanomorphology and En…
In this thesis, we propose to tackle this important issue by designing and realizing a novel nano-optical device based on the use of a photonic crystal (PC) structure to generate an efficient coupling between the external source and a NA.…
Dielectric capacitors are widely used in pulsed power electronic devices due to their ultrahigh power densities and extremely fast charge/discharge speed. To achieve enhanced energy storage density, both maximum polarization (Pmax) and…
We calculate from first principles the O1s core-level shifts for a variety of atomistic models of the interface between TiO2 and the dye N3 found in dye-sensitized solar cells. A systematic comparison between our calculations and published…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
We investigate physics based design of colloidal quantum dot (CQD) solar cells using self-consistent computational modeling. The significance of band alignment engineering and optimized carrier mobility are quantitatively explored as a…
We use first-principles calculations to study the effect of magnetic disorder and electron correlations on the structural and thermodynamic properties of CrN. We illustrate the usability of a special quasirandom structure supercell…
Metallic bilayer structures have been shown to emit strong terahertz (THz) pulses. We present a predictive multiscale mode that simulates optically induced spin-currents in a Fe/Pt-heterostructure and the emitted electric field. Electronic…
The Cahn--Hilliard equations are a versatile model for describing the evolution of complex morphologies. In this paper we present a computational pipeline for the numerical solution of a ternary phase-field model for describing the…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
The effect of surface disorder on electronic systems is particularly interesting for topological phases with surface and edge states. Using exact diagonalization, it has been demonstrated that the surface states of a 3D topological…
Environmentally-powered computer systems operate on renewable energy harvested from their environment, such as solar or wind, and stored in batteries. While harvesting environmental energy has long been necessary for small-scale embedded…
Solar-to-fuel direct conversion devices are a key component to realize a full transition to a renewable-energy based chemistry and energy, but their limits and possibilities are still under large debate. In this review article, we focus on…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium…
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…
Photovoltaic cells (PVc), as an energy provider to the next generation and the biggest source of renewable energy. Since the last decade improving efficiency and reducing the cost of PVc has been a subject of active research among…
Magnetic particle hyperthermia relies on the efficient conversion of magnetic field energy into heat in biomedical applications, yet the microscopic mechanisms governing heat generation within individual particles remain poorly understood.…
To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x=1-3 have been…
In this article, we demonstrate the design and simulation of a highly-efficient n-CdS/p-CIGS/p+-CGS dual heterojunction solar cell. The simulation was performed using SCAPS-1D software with reported experimental physical parameters. The…