中国物理B ›› 2008, Vol. 17 ›› Issue (8): 3062-3066.doi: 10.1088/1674-1056/17/8/049
周守利1, 王 琦2, 任晓敏2, 熊德平3
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)
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.
中图分类号: (Semiconductor compounds)