Abstract
Dilute-N GaPAsN alloys have great potential for optoelectronics lattice-matched to Si. However, there is a lack of systematic calculation of the optical response of these alloys. The present paper uses the sp3d5s∗sN tight-binding model to calculate the fullband electronic structure of dilute-N GaPAsN and then calculate the optical response functions considering direct transitions within the electric dipole approximation. Good agreement is obtained for the dielectric function in comparison to available optical data for dilute nitrides. To achieve this, the sp3d5s∗ parameters for GaP and GaAs are optimized for their optical properties in comparison to published data, which are then used as the basis for the sp3d5s∗sN parameters for dilute-N GaPN and GaAsN. The calculated absorption between the valence band and the newly formed lowest conduction band of the dilute nitrides increases as the N fraction increases, in agreement with experiments, mainly due to the net increase in their coupling in the entire Brillouin zone, supported by the calculated momentum matrix element in the present work.
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