374 research outputs found
DFTB+ and lanthanides
DFTB+ is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these problematic impurities within a tight-binding formalism, additionally discussing forces and stresses in DFTB. We also present an approach to evaluate the general case of Slater-Koster transforms and all of their derivatives in Cartesian coordinates. These developments are illustrated by simulating isolated Gd impurities in GaN
DFTB+ and lanthanides
DFTB+ is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these problematic impurities within a tight-binding formalism, additionally discussing forces and stresses in DFTB. We also present an approach to evaluate the general case of Slater-Koster transforms and all of their derivatives in Cartesian coordinates. These developments are illustrated by simulating isolated Gd impurities in GaN
DFTB+ and lanthanides
DFTB+ is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these problematic impurities within a tight-binding formalism, additionally discussing forces and stresses in DFTB. We also present an approach to evaluate the general case of Slater-Koster transforms and all of their derivatives in Cartesian coordinates. These developments are illustrated by simulating isolated Gd impurities in GaN
Simulation of physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous As2S3. The models range from one containing defects that are both chemical (homopolar bonds) and topological (valence-alternation pairs) in nature to one that is defect-free (stoichiometric). The structural, vibrational, and electronic properties of the simulated models are in good agreement with experimental data where available. The electronic densities of states obtained for all models show clean optical band gaps. A certain degree of electron-state localization at the band edges is observed for all models, which suggests that photoinduced phenomena in chalcogenide glasses may not necessarily be attributed to the excitation of defects of only one particular kind
Analysis of band-gap formation in squashed arm-chair CNT
The electronic properties of squashed arm-chair carbon nanotubes are modeled
using constraint free density functional tight binding molecular dynamics
simulations. Independent from CNT diameter, squashing path can be divided into
{\it three} regimes. In the first regime, the nanotube deforms with negligible
force. In the second one, there is significantly more resistance to squashing
with the force being nN/per CNT unit cell. In the last regime,
the CNT looses its hexagonal structure resulting in force drop-off followed by
substantial force enhancement upon squashing. We compute the change in band-gap
as a function of squashing and our main results are: (i) A band-gap initially
opens due to interaction between atoms at the top and bottom sides of CNT. The
orbital approximation is successful in modeling the band-gap opening at
this stage. (ii) In the second regime of squashing, large
interaction at the edges becomes important, which can lead to band-gap
oscillation. (iii) Contrary to a common perception, nanotubes with broken
mirror symmetry can have {\it zero} band-gap. (iv) All armchair nanotubes
become metallic in the third regime of squashing. Finally, we discuss both
differences and similarities obtained from the tight binding and density
functional approaches.Comment: 16 pages and 6 figures, To appear in PR
Quantum spin Hall states in graphene interacting with WS or WSe
In the framework of first-principles calculations, we investigate the
structural and electronic properties of graphene in contact with as well as
sandwiched between WS and WSe monolayers. We report the modification of
the band characteristics due to the interaction at the interface and
demonstrate that the presence of the dichalcogenides results in quantum spin
Hall states in the absence of a magnetic field
Towards Atomic Level Simulation of Electron Devices Including the Semiconductor-Oxide Interface
We report a milestone in device modeling whereby a planar MOSFET with extremely thin silicon on insulator channel is simulated at the atomic level, including significant parts of the gate and buried oxides explicitly in the simulation domain, in ab initio fashion, i.e without material or geometrical parameters. We use the density-functional-based tight-binding formalism for constructing the device Hamiltonian, and non-equilibrium Green's functions formalism for calculating electron current. Simulations of Si/SiO2 super-cells agree very well with experimentally observed band-structure phenomena in SiO2-confined sub-6 nm thick Si films. Device simulations of ETSOI MOSFET with 3 nm channel length and sub-nm channel thickness also agree well with reported measurements of the transfer characteristics of a similar transistor.published_or_final_versio
Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS<sub>2</sub> Heterostructure
Van der Waals heterostructures composed of two-dimensional materials offer an unprecedented control over their properties and have attracted tremendous research interest in various optoelectronic applications. Here, we study the photoinduced charge transfer in graphene/WS2 heterostructure by time-dependent density functional theory molecular dynamics. Our results show that holes transfer from graphene to WS2 two times faster than electrons, and the occurrence of interlayer charge transfer is found correlated with vibrational modes of graphene and WS2. It is further demonstrated that the carrier dynamics can be efficiently modulated by external electric fields. Detailed analysis confirms that the carrier transfer rate at heterointerface is governed by the coupling between donor and acceptor states, which is the result of the competition between interlayer and intralayer relaxation processes. Our study provides insights into the understanding of ultrafast interlayer charge transfer processes in heterostructures and broadens their future applications in photovoltaic devices
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