Related papers: General atomistic approach for modeling metal-semi…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
Epitaxial semiconductor-superconductor heterostructures are promising as a platform for gate-tunable superconducting electronics. Thus far, the superconducting properties in such hybrid systems have been predicted based on simplified…
We study the I-V characteristic of mesoscopic systems or Quantum dot attached of a pair of superconducting leads. Interaction effects in the quantum dot are considered through the charging energy of the quantum dot; the treatment of such…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical…
Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…