Mechanical Properties Calculation of II-VI Semiconductors: Cd (1-y)Zn(y)Te (0<y<1)

Abstract

Mechanical properties of semiconductors: CdTe, ZnTe and CdTe alloyed with 2 at% and 5 at% of Zn have been calculated, using the computer code WIEN2k. The program uses the Density Functional Theory. The results show that increasing the amount of Zn, results in greater values of mechanical properties and contraction of the lattice parameter since replacement of Cd by Zn establish lower Zn-Te distance compared with Cd-Te. The behavior is different for the C12 constant of Cd0.90Zn0.10Te, the shear and Young modulus of CdTe. Meanwhile Poisson´s ratio is constant. The calculated values for CdTe and ZnTe differ from the experimental values between 8% and 21%. The calculated values differ from others authors between 2% and 21%. There are no experimental data of the alloyed CdTe. Values of CdTe alloyed whit Zn are between the CdTe and ZnTe closest to the CdTe. Differences with data calculated by other authors are noticeable.