Host isotope effects on the oxygen local vibrations in CdTe

Abstract

Strong absorption peak observed near 350 cm−1 in the infrared spectrum of CdTe is assigned to a localized vibrational mode of 16O impurity atoms at tellurium sites. In this work, we studied the nature of these vibrations in terms of the effect of isotopic mass variations in the nearest neighbor Cd atoms. We showed that Cd atoms with 8 stable natural isotopes of varying abundances cause the observed line shape in the observed localized vibrational absorption peak. To calculate the effect of isotopic mass variations, we used the XY4 molecular model, X being the impurity atom at a host Te atom site and Y’s are various isotopes of the host Cd atoms. Corresponding frequencies of local modes were calculated for each possible combinations of neighboring Cd atoms. For an XY4 molecule with Td symmetry, only the triply degenerate mode is infrared active. The energies of this mode are higher than those of the others. This mode is possible only when all neigboring Cd atoms are the same isotope. To simulate the absorption data, we used a dynamical matrix approach where a force constant is given for each of the bending and stretching potential energy terms. By diagonalization of the dynamical matrix we were able to fit the calculated spectrum to the data with a proper choice of the bending and stretching force constants. A good agreement with the experiment as well as reported force constants for other impurities in CdTe is obtained.