Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs

The thermodynamics of Bi incorporation into bulk and epitaxial GaAs was studied using density functional theory (DFT) and anharmonic elasticity calculations. The equilibrium concentration of Bi was determined as a function of epitaxial strain state, temperature, and growth conditions. For a bulk, un...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-08, Vol.86 (8), Article 085207
Main Authors: Jacobsen, Heather, Puchala, Brian, Kuech, Thomas F., Morgan, Dane
Format: Article
Language:English
Subjects:
Condensed matter
Doping
Gallium arsenide
Gallium arsenides
Mathematical analysis
Solubility
Strain
Thermodynamics
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Summary:The thermodynamics of Bi incorporation into bulk and epitaxial GaAs was studied using density functional theory (DFT) and anharmonic elasticity calculations. The equilibrium concentration of Bi was determined as a function of epitaxial strain state, temperature, and growth conditions. For a bulk, unstrained system, Bi in GaAs under typical growth conditions (Garich and Bi-metal-rich at 400[degrees]C) has a dilute heat of solution of 572 meV/Bi and a solubility of x = 5.2 x 10[sup -5]in GaAs[sub 1-x] Bi[subx]. The calculations suggest that Bi solubility could be greatly enhanced if Bi metal formation is inhibited and the system is forced to remain constrained to the GaAs[sub 1-x] Bi[subx] structure. Although GaBi is not a naturally stable compound, it could potentially be stabilized through a combination of kinetic limitations and alloying.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.86.085207