期刊
PHYSICAL REVIEW B
卷 83, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.235208
关键词
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资金
- National Science Foundation of China
- Special Funds for Major State Basic Research
- MOE
- Shanghai Municipality
- US Department of Energy (DOE) [DE-AC36-08GO28308]
We studied the general chemical trends of defect formation in MgTe using first-principles band structure methods. The formation energies and transition energy levels of intrinsic defects and extrinsic impurities and some defect complexes in zinc blende MgTe were calculated systematically using a new hybrid scheme. The limiting factors for p- and n-type doping in MgTe were investigated. Possible solutions to overcome the doping limitation of MgTe are proposed. The best p-type dopant is suggested to be N with nonequilibrium growth process and the best n-type dopant is suggested to be I with its doping complex V-Mg + 4I(Te).
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