First-Principles Calculations Of Electronic Structures of New Ⅲ-Ⅴ Semiconductors: BxGa1-x As and Tlx Ga1-x As alloys

ZHOU Jing; REN Xiao-Min; HUANG Yong-Qing; WANG Qi; HUANG Hui

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First-Principles Calculations Of Electronic Structures of New Ⅲ-Ⅴ Semiconductors: BxGa1-x As and Tlx Ga1-x As alloys

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We investigate the electronic structures of new semiconductor alloys BxGa1-x As and Tlx Ga1-x As, 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 Tlx Ga1-x As with Tl concentration of at least 8% is possible.

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《中国物理快报：英文版》 |2008年第9期|3353-3356|共4页
作者
ZHOU Jing; REN Xiao-Min; HUANG Yong-Qing; WANG Qi; HUANG Hui;
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Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876;

Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876;

Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876;

Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 66, Beijing 100876;

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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First-Principles Calculations Of Electronic Structures of New Ⅲ-Ⅴ Semiconductors: BxGa1-x As and Tlx Ga1-x As alloys

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