First-principles study of defects distribution with different arsenic doping source in HgCdTe

摘要

Using the first-principles methods, we calculated formation energies of point defects and defect complexes in arsenic-doped HgCdTe. In this calculation, different arsenic sources and the second phase As2Te3 are considered. We showed that different arsenic doping sources can affect the distribution of defects and existence of As2Te3. The transition of defect forms is also studied.