相关论文: First-Principles Theory for Schottky Barrier Physi…
Because the conductivity of organic semiconductors is very low, a useful model for the organic diode consists of treating the organic layer as an insulator, an approximation often referred to as the metal-insulator-metal (MIM) model.…
An implicit Euler finite-volume scheme for a spinorial matrix drift-diffusion model for semiconductors is analyzed. The model consists of strongly coupled parabolic equations for the electron density matrix or, alternatively, of weakly…
The concept of impedance, which characterises the current response to a periodical driving, is introduced in the context of stochastic transport. In particular, we calculate the impedance for an exactly solvable model, namely the stochastic…
The Schr\"odinger-Pauli theory of electrons in the presence of a static electromagnetic field can be described from the perspective of the individual electron via its equation of motion or `Quantal Newtonian' first law. The law is in terms…
We report on a computational approach based on the self-consistent solution of the steady-state Boltzmann transport equation coupled with the Poisson equation for the study of inhomogeneous transport in deep submicron semiconductor…
We present ab-initio local density FLAPW calculations on non-reactive N-terminated [001] ordered GaN/Ag and GaN/Au interfaces and compare the results (such as metal induced gap states and Schottky barrier heights) with those obtained for…
Realizing an optimal Schottky interface of graphene on Si is challenging, as the electrical transport strongly depends on the graphene quality and the fabrication processes. Such interfaces are of increasing research interest for…
A photon entering a scattering medium executes a three-dimensional random walk determined by the Henyey-Greenstein phase function. The photon either reaches the boundary for a first passage or is absorbed. Projecting the walk onto the axial…
Bertaut's equivalent electric density idea (E. F. Bertaut, Journal de Physique {\bf 39}, 1331 (1978)) is applied to the case of two dimensional periodic continuous charge density distributions. The following derivation differs from what was…
Monolayers of transition metal dichalcogenides (TMDCs) exhibit excellent electronic and optical properties. However, the performance of these two-dimensional (2D) devices are often limited by the large resistance offered by the metal…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
We demonstrate control by applied electric field of the charge states in single self-assembled InP quantum dots placed in GaInP Schottky structures grown by metalorganic vapor phase epitaxy. This has been enabled by growth optimization…
An unusual electron transfer phenomenon has been identified from an n-type semiconductor to Schottky metal particles, the result of a unique metal semiconductor interface that results when the metal particles are grown from the…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
This work contains two single-letter upper bounds on the entropy rate of a discrete-valued stationary stochastic process, which only depend on second-order statistics, and are primarily suitable for models which consist of relatively large…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
In this paper, we investigate the asymptotic stability of finite-dimensional stochastic integrable Hamiltonian systems via information entropy. Specifically, we establish the asymptotic vanishing of Shannon entropy difference (with…
This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered…
Many-particle systems pose commonly known computational challenges in quantum theory. The obstacles arise from the difficulty in finding sets of eigenvalues and eigenvectors of the underlying Hamiltonian while enforcing fermion or boson…