Carbon in III-V Compounds: A Theoretical Approach

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Abstract
Carbon as a very well behaved acceptor dopant in GaAs/AlGaAs is already successfully used in many device applications. However, the physics governing its incorporation behavior (amphoteric impurity) into III-V semiconductors is currently not well understood. We present a calculation from first principles of the change in total energy accompanying the incorporation of carbon onto lattice sites in the III-V compounds AlP, GaP, InP; and AlAs, GaAs and InAs. Taking into account the energy gained by filling a group III or group V vacancy with carbon, the obtained p-type conduction in carbon doped GaAs, AlAs, GaP (and presumably AlP) as well as the n-type conduction in InP can be explained based on the results of our total energy calculations. Additionally, the observed trends in the energy gain can explain the observed differences in tendency for carbon incorporation into the compounds under study.