Vibrational and mechanical properties of the highly mismatched (Cd,Be)Te semiconductor alloy : Experiment and ab initio calculations

Abstract

The (Cd, Be)Te semiconductor alloy that exhibits a dramatic mismatch in bond covalency and stiffness clarifying its vibrational and mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted (Zn, Be) chalcogenides. The test is done by way of experiment (x smaller than 0.11) combining Raman scattering with X ray diffraction at high pressure and ab initio calculations (x around 0, 0.5 and 1). The (macroscopic) bulk modulus B drops below the CdTe value on minor Be incorporation, at variance with a linear B versus x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the microscopic (bond) scale as the regular bimodal PM Raman signal predicted ab initio for the BeTe bond in minority (x around 0 and 0.5) is (barely) detected experimentally. Although at large Be content (x around 1) the same bimodal signal relaxes down to inversion, an unprecedented case, specific pressure dependencies of the regular (x around 0 and 0.5) and inverted (x around 1) BeTe Raman doublets are in line with PM predictions. Hence, the PM applies as such to (Cd, Be)Te albeit in a relaxed form, without further refinement. This enhances the scheme validity as a generic descriptor of phonons in alloys.