| Original Articles |
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First-Principles Calculations of Electronic Structures of New III--V Semiconductors: BxGa1-xAs and TlxGa1-xAs alloys |
| ZHOU Jing, REN Xiao-Min, HUANG Yong-Qing, WANG Qi, HUANG Hui |
| Key Laboratory of Optical Communication and Lightwave Technologies (Ministry of Education), Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876 |
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| Cite this article: |
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ZHOU Jing, REN Xiao-Min, HUANG Yong-Qing et al 2008 Chin. Phys. Lett. 25 3353-3356 |
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Abstract We investigate the electronic structures of new semiconductor alloys BxGa1-xAs and TlxGa1-xAs, employing first-principles calculations within the density-functional theory and the generalized gradient approximation. The calculation results indicate that alloying a small Tl content with GaAs will produce larger modifications of the band structures compared to B. A careful investigation of the internal lattice structure relaxation shows that significant bond-length relaxations takes place in both the alloys, and it turns out that difference between the band-gap bowing behaviours for B and Tl stems from the different impact of atomic relaxation on the electronic structure. The relaxed structure yields electronic-structure results, which are in good agreement with the experimental data. Finally, a comparison of formation enthalpies
indicates that the production TlxGa1-xAs with Tl concentration of at least 8% is possible.
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| Keywords:
64.70.Nd
68.37.Ps
81.16.Dn
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Received: 01 March 2008
Published: 29 August 2008
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| PACS: |
64.70.Nd
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(Structural transitions in nanoscale materials)
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68.37.Ps
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(Atomic force microscopy (AFM))
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81.16.Dn
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(Self-assembly)
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