Abstract
A formulation for estimating the enthalpy of formation of neutral, isolated antisite defects in III-V compound semiconductors is presented, in which it is assumed that the formation enthalpy is comprised of disorder and electronic contributions. The disorder contribution was previously calculated by Van Vechten [J. Electrochem. Soc. 122, 423 (1975); Handbook on Semiconductors, edited by S. P. Keller (North-Holland, Amsterdam, 1989), Vol. 3, Chap. 1]. The electronic contribution is equal to the difference of the donor (acceptor) levels with the valence-band maximum (conduction-band minimum). The enthalpy of formation of neutral, singly, and doubly ionized, isolated antisites is estimated for GaAs and InP. The enthalpy of formation of neutral antistructure pairs in wide band-gap III-V semiconductors is calculated assuming that the binding energy is given by the electrostatic energy of a doubly ionized nearest-neighbor pair of antisites separated by a normal lattice site. The enthalpy of formation of neutral antistructure pairs in the narrow band-gap III-V semiconductors InAs and InSb is estimated assuming the binding energy is twice the band-gap energy.
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