11,385 research outputs found
Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation
Isolated hydrogen, deuterium, and muonium in diamond have been studied by
path-integral molecular dynamics simulations in the canonical ensemble.
Finite-temperature properties of these point defects were analyzed in the range
from 100 to 800 K. Interatomic interactions were modeled by a tight-binding
potential fitted to density-functional calculations. The most stable position
for these hydrogenic impurities is found at the C-C bond center. Vibrational
frequencies have been obtained from a linear-response approach, based on
correlations of atom displacements at finite temperatures. The results show a
large anharmonic effect in impurity vibrations at the bond center site, which
hardens the vibrational modes with respect to a harmonic approximation.
Zero-point motion causes an appreciable shift of the defect level in the
electronic gap, as a consequence of electron-phonon interaction. This defect
level goes down by 70 meV when replacing hydrogen by muonium.Comment: 11 pages, 8 figure
Carrier Transport in High Mobility InAs Nanowire Junctionless Transistors
Ability to understand and model the performance limits of nanowire
transistors is the key to design of next generation devices. Here, we report
studies on high-mobility junction-less gate-all-around nanowire field effect
transistor with carrier mobility reaching 2000 cm2/V.s at room temperature.
Temperature-dependent transport measurements reveal activated transport at low
temperatures due to surface donors, while at room temperature the transport
shows a diffusive behavior. From the conductivity data, the extracted value of
sound velocity in InAs nanowires is found to be an order less than the bulk.
This low sound velocity is attributed to the extended crystal defects that
ubiquitously appear in these nanowires. Analyzing the temperature-dependent
mobility data, we identify the key scattering mechanisms limiting the carrier
transport in these nanowires. Finally, using these scattering models, we
perform drift-diffusion based transport simulations of a nanowire field-effect
transistor and compare the device performances with experimental measurements.
Our device modeling provides insight into performance limits of InAs nanowire
transistors and can be used as a predictive methodology for nanowire-based
integrated circuits.Comment: 22 pages, 5 Figures, Nano Letter
SMALL POLARONS IN REAL CRYSTALS - CONCEPTS AND PROBLEMS
Much of small polaron theory is based on highly idealized models, often essentially a continuum description with a single vibrational frequency. These models ignore much of the wealth of experimental data, which find interpretation in many atomistic simulations. We review here a range of properties of small polarons in real, rather than model, systems. The phenomena fall into three main classes: (i) the mechanisms and dynamics of self-trapping of polarons; (ii) static properties-the relative energies of large and small polarons, the optical transitions expected, their effect on positions of other ions and on lattice vibrations, their population in thermal equilibrium, and so on; (iii) small polaron hopping and diffusion. We discuss the key concepts and methods of calculation of polarons, and explore the properties of self-trapped holes and excitons in ionic crystals, and those of an excess electron in liquid water
Computing quantum phase transitions
This article first gives a concise introduction to quantum phase transitions,
emphasizing similarities with and differences to classical thermal transitions.
After pointing out the computational challenges posed by quantum phase
transitions, a number of successful computational approaches is discussed. The
focus is on classical and quantum Monte Carlo methods, with the former being
based on the quantum-to classical mapping while the latter directly attack the
quantum problem. These methods are illustrated by several examples of quantum
phase transitions in clean and disordered systems.Comment: 99 pages, 15 figures, submitted to Reviews in Computational Chemistr
Incorporating non-adiabatic effects in Embedded Atom potentials for radiation damage cascade simulations
In radiation damage cascade displacement spikes ions and electrons can reach
very high temperatures and be out of thermal equilibrium. Correct modelling of
cascades with molecular dynamics should allow for the non-adiabatic exchange of
energy between ions and electrons using a consistent model for the electronic
stopping, electronic temperature rise, and thermal conduction by the electrons.
We present a scheme for correcting embedded atom potentials for these
non-adiabatic properties at the level of the second-moment approximation, and
parameterize for the bcc transition metals above the Debye temperature. We use
here the Finnis-Sinclair and Derlet-Nguyen-Manh-Dudarev potentials as models
for the bonding, but the corrections derived from them can be applied to any
suitable empirical potential.Comment: 31 pages, 6 figures. This is an author-created, un-copyedited version
of an article submitted for publication in : J. Phys.: Condens. Matter. IOP
Publishing Ltd is not responsible for any errors or omissions in this version
of the manuscript or any version derived from i
Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism
The interaction of hydrogen (H) with dislocations in tungsten (W) must be understood in order to model the mechanical response of future plasma-facing materials for fusion applications. Here, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are employed to study the ⟨111⟩ screw dislocation glide in W in the presence of H, using the virtual work principle to obtain energy barriers for dislocation glide, H segregation, and pipe diffusion. We provide a convincing validation of the QM/MM approach against full DFT energy-based methods. This is possible because the compact core and relatively weak elastic fields of ⟨111⟩ screw dislocations allow them to be contained in periodic DFT supercells. We also show that H segregation stabilizes the split-core structure while leaving the Peierls barrier almost unchanged. Furthermore, we find an energy barrier of less than 0.05 eV for pipe diffusion of H along dislocation cores. Our quantum-accurate calculations provide important reference data for the construction of larger-scale material models
TCAD for PV: a fast method for accurately modelling metal impurity evolution during solar cell processing
Coupled device and process silumation tools, collectively known as technology computer-aided design (TCAD), have been used in the integrated circuit industry for over 30 years. These tools allow researchers to quickly converge on optimized devide designs and manufacturing processes with minimal experimental expenditures. The PV industry has been slower to adopt these tools, but is quickly developing competency in using them. This paper introduces a predictive defect engineering paradigm and simulation tool, while demonstrating its effectiveness at increasing the performance and throughput of current industrial processes. the impurity-to-efficiency (I2E) simulator is a coupled process and device simulation tool that links wafer material purity, processing parameters and cell desigh to device performance. The tool has been validated with experimental data and used successfully with partners in industry. The simulator has also been deployed in a free web-accessible applet, which is available for use by the industrial and academic communities
- …