相关论文: Chemical capacitor: its concept, functionalities a…
We present a closed description of the charge carrier injection process from a conductor into an insulator. Common injection models are based on single electron descriptions, being problematic especially once the amount of charge-carriers…
The techniques of colloidal chemistry permit the routine creation of semiconductor nanocrystals, whose dimensions are much smaller than those that can be realized using lithographic techniques. The sizes of such nanocrystals can be varied…
Despite the great promise of carbon nanotube field effect transistors (CNT FETs) for applications in chemical and biochemical detection, a quantitative understanding of sensor responses is lacking. To explore the role of electrostatics in…
Electrolyte theories enable to describe the structural and dynamical properties of simple electrolytes in solution, such as sodium chloride in water. Using these theories for aqueous solutions of charged nanoparticles is a straightforward…
A universal mechanism of superconductivity applicable to ``low temperature'' and ``high temperature'' superconductors is proposed in this paper. With this model of mechanism experimental facts of superconductors can be qualitatively…
We have investigated the quantum capacitance ($C_Q$) in functionalized graphene, modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
The theory of thermodynamic properties of two-band superconductor with reduced density charge carriers is developed on the base of phonon superconducting mechanism with strong electron-phonon interaction. This theory is adapted to describe…
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…
The classical picture of the force on a capacitor assumes a large density of electronic states, such that the electrochemical potential of charges added to the capacitor is given by the external electrostatic potential and the capacitance…
Counting statistics of charge transfers in a point contact interacting with an arbitrary quantum system is studied. The theory for the charge specific density matrix is developed, allowing the evaluation of the probability of the outcome of…
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…
Capacitors are typically connected together in one of two configurations: either in series, or in parallel. Here we study a capacitor-within-capacitor (CWC). Simulations and experiments indicate that the overall capacitance of the…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
The basic principle for achieving high-power capability on an electrochemical energy storage cell is minimizing the overall resistance. The resistance due to current collecting systems has not received sufficient attention in the past,…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…