Formation Energy of Arsenic Impurities in MCT: First-Principles Study

In our previous work, we have reported the relaxations, bonding mechanism and electronic structure of As
_Hg
in Hg
_0.5
Cd
_0.5
Te and the effect of Hg vacancy defect on the properties of MCT. In order to give fully understanding of the solubility of As in-situ impurities in MCT and the concentration of the Hg vacancy, and especially give some hint of the compensation between the native defect and extrinsic dopant, we have performed the first principle total energy calculations to systematically investigate the formation energy of the arsenic in-situ impurity and the Hg vacancy defect of Hg
_1-x
Cd
_x
Te.