中国物理B ›› 2008, Vol. 17 ›› Issue (8): 3062-3066.doi: 10.1088/1674-1056/17/8/049

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First-principles investigation of BAs and BxGa1-xAs alloys

周守利1, 王 琦2, 任晓敏2, 熊德平3   

  1. (1)College of Information Engineering, Zhejiang University of Technology, Hangzhou 310032, China; (2)Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, \Beijing University of Posts and Telecommunications, Beijing 100876, China; (3)School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China
  • 收稿日期:2008-01-09 修回日期:2008-04-03 出版日期:2008-08-20 发布日期:2008-08-20
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No 2003CB314901), the Program for New Century Excellent Talents in University (Grant No NCET-05-0111) and the National Natural Science Foundation of China (Grant No 60576018).

First-principles investigation of BAs and BxGa1-xAs alloys

Xiong De-Ping(熊德平)a)† , Zhou Shou-Li(周守利)b), Wang Qi(王琦)c), and Ren Xiao-Min(任晓敏)c)   

  1. a School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China; b College of Information Engineering, Zhejiang University of Technology, Hangzhou 310032, China; c Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • Received:2008-01-09 Revised:2008-04-03 Online:2008-08-20 Published:2008-08-20
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No 2003CB314901), the Program for New Century Excellent Talents in University (Grant No NCET-05-0111) and the National Natural Science Foundation of China (Grant No 60576018).

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摘要： Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and B$_{x}$Ga$_{1 - x}$As alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like $\Ga _{\rm 15c}$ state rather than s-like $\Ga_{\rm 1c}$ state, and the conduction band minimum (CBM) is along the \textit{$\De$} line between the $\Ga$ and $X$ points-at approximately 11/14(1,0,0)2$\pi /a$. With boron content at 0{\%}--18.75{\%}, B$_{x}$Ga$_{1 - x}$As alloys have a small (2.6\,eV) and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by $\sim$18\,meV/B{\%} with increasing boron content. In addition, the formation enthalpies of mixing for B$_{x}$Ga$_{1 - x}$As alloys with boron content at 6.25{\%} and 12.5{\%} are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.

关键词: bowing parameter, formation enthalpy, band-gap, boride alloys

Abstract: Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and B$_{x}$Ga$_{1 - x}$As alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like $\varGamma_{\rm 15c}$ state rather than s-like $\varGamma_{\rm 1c}$ state, and the conduction band minimum (CBM) is along the $\varDelta$ line between the $\varGamma$ and $X$ points-at approximately 11/14(1,0,0)2$\pi /a$. With boron content at 0%--18.75%, B$_{x}$Ga$_{1 - x}$As alloys have a small (2.6\,eV) and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by $\sim$18 meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for B$_{x}$Ga$_{1 - x}$As alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.

Key words: bowing parameter, formation enthalpy, band-gap, boride alloys

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
65.40.G- (Other thermodynamical quantities) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)