Acta Optica Sinica, Volume. 29, Issue s1, 202(2009)

Theoretical Investigations of the Band-Gap and Formation Enthalpy of New BxGa1-xSb Ternary Alloys

Yu Gao1、*, Wang Qi1, Ren Xiaoming1, Huang Yongqing1, Huang Hui1, Shu Wei1, and Xiong Deping2
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  • 1[in Chinese]
  • 2[in Chinese]
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    Using first-principles calculations with the generalized gradient approximation (GGA), the band structure of the new BxGa1-xSb ternary alloys is studied theoretically, and the impact of the born incorporation on the band structure of BxGa1-xSb is also investigated. The result shows that, when boron relative mole content is between 0 and 18.75%, the value of Γ1c-Γ15v band-gap energy is increasing monotonously by ~17.5 meV/%B with a small band-gap bowing parameter (2.23 eV), while the value of X1c-Γ15v band-gap energy is decreasing monotonously by ~12.8 meV/%B. When boron content x is below 10%, BxGa1-xSb is a direct band-gap alloy. In addition, the formation enthalpies of BxGa1-xSb alloys with born relative mole content at 6.25%, 12.5% and 18.75% are also calculated, respectively. The comparison between the calculated formation enthalpies of BxGa1-xAs and that of BxGa1-xSb indicates that the content of boron in BxGa1-xSb may be able to reach 7% relative mole.

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    Yu Gao, Wang Qi, Ren Xiaoming, Huang Yongqing, Huang Hui, Shu Wei, Xiong Deping. Theoretical Investigations of the Band-Gap and Formation Enthalpy of New BxGa1-xSb Ternary Alloys[J]. Acta Optica Sinica, 2009, 29(s1): 202

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    Paper Information

    Category: Materials

    Received: --

    Accepted: --

    Published Online: Jun. 25, 2009

    The Author Email: Gao Yu (yugao0312@qq.com)

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