Title :
Formation Energy of Arsenic Impurities in MCT: First-Principles Study
Author :
Sun, L.Z. ; Chen, X.S. ; Lu, Wei
Author_Institution :
Xiangtan Univ., Xiangtan
Abstract :
In our previous work, we have reported the relaxations, bonding mechanism and electronic structure of AsHg in Hg0.5Cd0.5Te 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 Hg1-xCdxTe.
Keywords :
arsenic; cadmium compounds; electronic structure; impurities; mercury compounds; total energy; vacancies (crystal); As; Hg vacancy defect; Hg0.5Cd0.5Te; MCT; arsenic impurities; bonding mechanism; electronic structure; extrinsic dopant; first principle total energy calculations; formation energy; in-situ impurities; native defect; Chemical elements; Impurities; Laboratories; Material properties; Mechanical factors; Mercury (metals); Physics; Rheology; Spectroscopy; Tellurium;
Conference_Titel :
Infrared Millimeter Waves and 14th International Conference on Teraherz Electronics, 2006. IRMMW-THz 2006. Joint 31st International Conference on
Conference_Location :
Shanghai
Print_ISBN :
1-4244-0400-2
Electronic_ISBN :
1-4244-0400-2
DOI :
10.1109/ICIMW.2006.368684
