| Summary: | 碩士 === 國立中正大學 === 物理所 === 98 === The electronic properties of the binary and ternary Ⅲ-Ⅴ alloys have been investigated using first-principles calculation .The projected (by orbital angular momentum) band structure are presented and discussed. Finally, we will report the variation of the band gap of the ternary Ⅲ-Ⅴ alloys. We found negative band gap for some In-ternary alloys and Sb-ternary alloys. It is due to the failure of the DFT. The indirect band gap remains invariant for AlAs1-xSbx , AlP1-xAsx,and AlP1-xSbx.The bowing values of the direct gap forAlP1-xAsx,GaP1-xAsx,InP1-xAsx,Al1-xInxP,Al1-xInxAs and Al1-xInxSb are very small. On the other hand, the bowing values of the direct gap for AlP1-xSbx, GaP1-xSbx, InP1-xSbx ,Ga1-xInxP,Ga1-xInxAs and Ga1-xInxSb are large. The variation of indirect gap (Γ-X gap), are small for all system in our study.
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