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)
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
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.
Received: 09 January 2008
Revised: 03 April 2008
Accepted manuscript online:
(Density functional theory, local density approximation, gradient and other corrections)
Fund: 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).
Cite this article:
Xiong De-Ping(熊德平), Zhou Shou-Li(周守利), Wang Qi(王琦), and Ren Xiao-Min(任晓敏) First-principles investigation of BAs and BxGa1-xAs alloys 2008 Chin. Phys. B 17 3062
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