Abstract
We investigated the pressure dependence of the excitation energies of the ternary CdXP 2 (with X=Si, Ge and Sn) pnictide semiconductors in the chalcopyrite structure. Using a new full potential augmented plane wave plus local orbitals method, we have studied the effect of high pressure on the band structure and on the optical properties. We show that the pseudodirect band gap of CdSiP 2 narrows with increasing pressure and the direct band gap of CdGeP 2 changes to a pseudo-direct band gap. Furthermore, we find that the magnitude of the pressure coefficients for this series of materials changes from the pseudodirect to a direct band gap.
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