Ab initio study of local vibrational modes in II-VI semiconductors: ZnS : Se and ZnSe : N

摘要

A parameter-free (with a single exception) method to calculate local vibrational modes from first principles is presented. It is applied t point defects in II-VI semiconductors: Se_S in ZnS shows a very pronounced fine structure, because there are six stable Se isotopes and five stable Zn isotopes. The calculated results agree very well with recent experiments. For N_(Se) in ZnSe, a recent assignment of FTIR absorption bands at 537 and 553 cm~(-1) is verified. The fine structure of the mode, which to our knowledge has not yet been observed, is calculated.