期刊
PHYSICAL REVIEW B
卷 78, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.195204
关键词
density functional theory; energy gap; gallium compounds; III-V semiconductors; II-VI semiconductors; wide band gap semiconductors; zinc compounds
资金
- U.S. Department of Energy [DE-AC36-99-GO10337]
- Office of Science of the U.S. Department of Energy [DE-AC0205CH11231]
ZnO and GaN have a type-II band offset. The incorporation of one compound into the other would lead to a reduced bandgap as compared to that of either ZnO or GaN. Our density-functional theory calculation reveals an asymmetric bandgap reduction in this nonisovalent system; i.e., incorporating GaN in a ZnO host results in a much more effective bandgap reduction than incorporating ZnO in a GaN host. We further find that the random-alloy system is more favorable than the superlattice system in terms of light absorption in the longer-wavelength regions. Our results suggest that the wave-function localization at the band edges plays an important role in how to choose the host material and dopant for effective bandgap engineering through semiconductor compound alloying.
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