61 research outputs found
Finite size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP
The relaxed and unrelaxed formation energies of neutral antisites and
interstitial defects in InP are calculated using ab initio density functional
theory and simple cubic supercells of up to 512 atoms. The finite size errors
in the formation energies of all the neutral defects arising from the supercell
approximation are examined and corrected for using finite size scaling methods,
which are shown to be a very promising approach to the problem. Elastic errors
scale linearly, whilst the errors arising from charge multipole interactions
between the defect and its images in the periodic boundary conditions have a
linear plus a higher order term, for which a cubic provides the best fit. These
latter errors are shown to be significant even for neutral defects. Instances
are also presented where even the 512 atom supercell is not sufficiently
converged. Instead, physically relevant results can be obtained only by finite
size scaling the results of calculations in several supercells, up to and
including the 512 atom cell and in extreme cases possibly even including the
1000 atom supercell.Comment: 13 pages, 11 figures. Errata in tables I and III correcte
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Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys
We have theoretically studied the possibility to control the equilibrium solubility of dopants in semiconductor alloys, by strategic tuning of the alloy concentration. From the modeled cases of C0 in SixGe1−x, Zn− and Cd− in GaxIn1−xP it is seen that under certain conditions the dopant solubility can be orders of magnitude higher in an alloy or multilayer than in either of the elements of the alloy. This is found to be due to the solubility’s strong dependence on the lattice constant for size mismatched dopants. The equilibrium doping concentration in alloys or multilayers could therefore be increased significantly. More specifically, Zn− in a GaxIn1−xP multilayer is found to have a maximum solubility for x=0.9, which is 5 orders of magnitude larger than that of pure InP
Controlling dopant solubility in semiconductor alloys
We consider the formation energies and stabilities of dopants in semiconductor alloys. We show that they are not bounded by the formation energies in the related pure materials. On the contrary, by tuning the alloy composition, dopant solubility can be increased significantly above that in the pure materials. Furthermore, it is not always necessary to carry out full defect calculations in alloy supercells, since good estimates of the formation energies at the most stable substitution sites can be obtained by calculating the formation energies in the various component pure materials, but strained to the lattice parameter of the alloy
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Hydrogen on III-V (110) surfaces: charge accumulation and STM signatures
The behavior of hydrogen on the 110 surfaces of III-V semiconductors is examined using ab initio density functional theory. It is confirmed that adsorbed hydrogen should lead to a charge accumulation layer in the case of InAs, but shown here that it should not do so for other related III-V semiconductors. It is shown that the hydrogen levels due to surface adsorbed hydrogen behave in a material dependent manner related to the ionicity of the material, and hence do not line up in the universal manner reported by others for hydrogen in the bulk of semiconductors and insulators. This fact, combined with the unusually deep point conduction band well of InAs, accounts for the occurrence of an accumulation layer on InAs(110) but not elsewhere. Furthermore, it is shown that adsorbed hydrogen should be extremely hard to distinguish from native defects (particularly vacancies) using scanning tunneling and atomic force microscopy, on both InAs(110) and other III-V (110) surfaces
Magnetic properties of 3d-impurities substituted in GaAs
We have calculated the magnetic properties of substituted 3d-impurities
(Cr-Ni) in a GaAs host by means of first principles electronic structure
calculations. We provide a novel model explaining the ferromagnetic long rang
order of III-V dilute magnetic semiconductors. The origin of the ferromagnetism
is shown to be due to delocalized spin-uncompensated As dangling bond
electrons. Besides the quantitative prediction of the magnetic moments, our
model provides an understanding of the halfmetallicity, and the raise of the
critical temperature with the impurity concentration
Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant
The errors arising in ab initio density functional theory studies of
semiconductor point defects using the supercell approximation are analyzed. It
is demonstrated that a) the leading finite size errors are inverse linear and
inverse cubic in the supercell size, and b) finite size scaling over a series
of supercells gives reliable isolated charged defect formation energies to
around +-0.05 eV. The scaled results are used to test three correction methods.
The Makov-Payne method is insufficient, but combined with the scaling
parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma
point corrections for defect level dispersion are completely incorrect, even
for shallow levels, but re-aligning the total potential in real-space between
defect and bulk cells actually corrects the electrostatic defect-defect
interaction errors as well. Isolated defect energies to +-0.1 eV are then
obtained using a 64 atom supercell, though this does not improve for larger
cells. Finally, finite size scaling of known dopant levels shows how to treat
the band gap problem: in less than about 200 atom supercells with no
corrections, continuing to consider levels into the theoretical conduction band
(extended gap) comes closest to experiment. However, for larger cells or when
supercell approximation errors are removed, a scissors scheme stretching the
theoretical band gap onto the experimental one is in fact correct.Comment: 11 pages, 3 figures (6 figure files). Accepted for Phys Rev
Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces
An asymmetric defect complex originating from the cation vacancy on (110) III-V semiconductor surfaces which has significantly lower formation energy than the ideal cation vacancy is presented. The complex is formed by an anion from the top layer moving into the vacancy, leaving an anion antisite–anion vacancy defect complex. By calculating the migration barrier, it is found that any ideal cation vacancies will spontaneously transform to this defect complex at room temperature. For stoichiometric semiconductors the defect formation energy of the complex is close to that of the often-observed anion vacancy, giving thermodynamic equilibrium defect concentrations on the same order. The calculated scanning tunneling microscopy (STM) plot of the defect complex is also shown to be asymmetric in the [11¯0] direction, in contrast to the symmetric one of the anion vacancy. This might therefore explain the two distinct asymmetric and symmetric vacancy structures observed experimentally by STM
Diffusion mechanism of Zn in InP and GaP from first principles
The diffusion mechanism of Zn in GaP and InP has been investigated using first-principles computational methods. It is found that the kickout mechanism is the favored diffusion process under all doping conditions for InP, and under all except n-type conditions for GaP. In n-type GaP the dissociative mechanism is probable. In both p-type GaP and InP, the diffusing species is found to be Zni+2. The activation energy for the kickout process is 2.49 eV in GaP and 1.60 eV in InP, and therefore unintentional diffusion of Zn should be a larger concern in InP than in GaP. The dependence of the activation energy both on the doping conditions of the material and on the stoichiometry is explained, and found to be in qualitative agreement with the experimentally observed dependencies. The calculated activation energies agree reasonably with experimental data, assuming that the region from which Zn diffuses is p type. Explanations are also found as to why Zn tends to accumulate at pn junctions in InP and to why a relatively low fraction of Zn is found on substitutional sites in InP
Interstitial Mn in (Ga,Mn)As: Binding energy and exchange coupling
We present ab initio calculations of total energies of Mn atoms in various
interstitial positions. The calculations are performed by the full-potential
linearized plane-wave method. The minimum energy is found for tetrahedral
T(As4) position, but the energy of the T(Ga4) site differs by only a few meV.
The T(Ga4) position becomes preferable in the p-type materials. In samples with
one substitutional and one interstitial Mn the Mn atoms tend to form close pair
with antiparallel magnetic moments. We also use the spin-splitting of the
valence band to estimate the exchange coupling Jpd for various positions of Mn.
It is the same for the substitutional and T(As4) position and it is only
slightly reduced for the T(Ga4) position. The hybridization of Mn d-states with
six next-nearest neighbors of the interstitial Mn explains the insensitivity of
Jpd to the position of Mn.Comment: 6 pages, 3 figures, 3 tables, submitted to the Physical Review
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