Related papers: The Amorphous-Crystal Interface in Silicon: a Tigh…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
Interfacial thermal resistance arises challenges for the thermal management as the modern semiconductors are miniatured to nanoscale. Previous studies found that graded mass distribution in interface can maximumly enhance the interfacial…
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…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
We analyze the thermodynamic properties of interfaces in the three-dimensional Falicov Kimball model, which can be viewed as a primitive quantum lattice model of crystalline matter. In the strong coupling limit, the ionic subsystem of this…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
We study the interface between a fractional topological insulator and an ordinary insulator, both described using holography. By turning on a chemical potential we induce a finite density of matter localized at the interface. These are…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
We study the dark excitons at the interface of sharp lateral heterostructure of two-dimensional transition metal dichalcogenides. By introducing a low-energy effective Hamiltonian model, we find the energy dispersion relation of exciton and…