Intrinsic point defects in aluminum antimonide

Åberg, Daniel; Erhart, Paul; Williamson, Andrew; Lordi, Vincenzo

doi:10.1103/physrevb.77.165206

Cited by 42 publications

(52 citation statements)

References 48 publications

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“…1͑a͔͒ have very low concentrations, whereas all other defects considered in Table I have practically negligible concentrations. Overall these results are also in agreement with the recent DFT study of Åberg et al 33 that predicted equivalent defects to be dominant under aluminum-rich conditions in aluminum antimonide ͑AlSb͒.…”

Section: A Formation and Concentration Of Defectssupporting

confidence: 82%

Concentration of intrinsic defects and self-diffusion in GaSb

Chroneos

Bracht

2008

Journal of Applied Physics

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Early experiments have determined that the gallium and antimony diffusivities in gallium antimonide are similar, whereas recent more precise studies demonstrate that gallium diffuses up to three orders of magnitude faster than antimony. In the present study using electronic structure calculations we predict the concentrations and migration enthalpy barriers of important defects in gallium antimonide. It is predicted that the asymmetric self-diffusion in gallium antimonide is due to the insufficient concentration of the point defects that can facilitate the antimony transport. The results are in excellent agreement with the recent experimental evidence and theoretical studies in gallium antimonide and related materials.

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Section: A Formation and Concentration Of Defectssupporting

confidence: 82%

Concentration of intrinsic defects and self-diffusion in GaSb

Chroneos

Bracht

2008

Journal of Applied Physics

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“…One disadvantage of these types of DFT calculation is the spurious defect-defect interactions that occur between periodic images, with the magnitude being very much dependent on the charge of the defect and the size and shape of the supercell 31,32 . Elastic interactions are the main source of error for neutral defects.…”

Section: Finite-size Correctionsmentioning

confidence: 99%

First-principles study of intrinsic point defects in hexagonal barium titanate

Dawson

Harding

Chen

et al. 2012

Journal of Applied Physics

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“…For example for diamond and zincblende structures supercells based on simple cubic, body-centered cubic, and face-centered cubic unit cells are often used. 25,39,42 Since each of these cells is associated with a different Madelung constant the size dependence of for example the monopole-monopole correction, which is the leading electrostatic interaction term, 43 will differ between these cells. It is therefore advantageous to consider scaling among a set of self-similar cells.…”

mentioning

confidence: 99%

“…The formation free energy ∆G f is usually approximated by the formation energy ∆E f , which is legitimate if the vibrational entropy and the pressure-volume term are small. 39 The formation energy ∆E f of a defect in charge state q is given by 24,28,40 …”

mentioning

confidence: 99%

First-principles study of codoping in lanthanum bromide

et al. 2015

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Co-doping of Ce-doped LaBr3 with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes of this enhancement that on the basis of first principles electronic structure calculations and point defect thermodynamics. It is shown that incorporation of Sr creates neutral VBr − SrLa complexes that can temporarily trap electrons. As a result, Auger quenching of free carriers is reduced, allowing for a more linear, albeit slower, scintillation light yield response. Experimental Stokes shifts can be related to different CeLa − SrLa − VBr triple complex configurations. Co-doping with other alkaline as well as alkaline earth metals is considered as well. Alkaline elements are found to have extremely small solubilities on the order of 0.1 ppm and below at 1000 K. Among the alkaline earth metals the lighter dopant atoms prefer interstitial-like positions and create strong scattering centers, which has a detrimental impact on carrier mobilities. Only the heavier alkaline earth elements (Ca, Sr, Ba) combine matching ionic radii with sufficiently high solubilities. This provides a rationale for the experimental finding that improved scintillator performance is exclusively achieved using Sr, Ca, or Ba. The present mechanism demonstrates that co-doping of wide gap materials can provide an efficient means for managing charge carrier populations under out-of-equilibrium conditions. In the present case dopants are introduced that manipulate not only the concentrations but the electronic properties of intrinsic defects without introducing additional gap levels. This leads to the availability of shallow electron traps that can temporarily localize charge carriers, effectively deactivating carrier-carrier recombination channels. The principles of this mechanism are therefore not specific to the material considered here but can be adapted for controlling charge carrier populations and recombination in other wide gap materials.

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Intrinsic point defects in aluminum antimonide

Cited by 42 publications

References 48 publications

Concentration of intrinsic defects and self-diffusion in GaSb

Concentration of intrinsic defects and self-diffusion in GaSb

First-principles study of intrinsic point defects in hexagonal barium titanate

First-principles study of codoping in lanthanum bromide

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