First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe |
| |
Authors: | He Duan Yan Huang |
| |
Affiliation: | National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083 Shanghai, China |
| |
Abstract: | The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated. |
| |
Keywords: | 31.15.Ew 71.15.Mb 81.15.Hi |
本文献已被 ScienceDirect 等数据库收录! |
|