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首页> 外文期刊>Physical review, B >Optical absorbance and band-gap engineering of (BN)(1-x)(C-2)(x) two-dimensional alloys: Phase separation and composition fluctuation effects
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Optical absorbance and band-gap engineering of (BN)(1-x)(C-2)(x) two-dimensional alloys: Phase separation and composition fluctuation effects

机译：（BN）（1-X）（C-2）（X）二维合金的光学吸光度和带间隙工程：相分离和组成波动效应

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摘要

The (BN)(1-x)(C2)(x) alloys are promising materials for band-gap engineering in two-dimensional electronics. In this work, we provide a complete scenario of statistical possibilities for the distribution of atoms and its influence on electronic and optical properties. Using first-principles calculations combined with the generalized quasichemical approximation to account for disorder effects, we study the properties of these two-dimensional alloys as a function of their average composition. Our results show that atomic arrangements with C-C and B-N bonds are energetically favored over the ones with B-B and N-N bonds, explaining the known tendency to phase separation, verified by a T-x phase diagram. We calculate the energy gap as a function of the composition considering both composition fluctuation and phase separation effects. Experimental data are discussed in this context. Finally, we obtain absorption spectra reproducing a two-peak pattern for intermediate carbon concentrations found experimentally and identified with phase-segregated instead of homogeneous alloys.
机译：（BN）（1-X）（C2）（X）合金是二维电子中带隙工程的有希望的材料。在这项工作中，我们为分配原子分配及其对电子和光学性质的影响提供了完整的统计可能性方案。使用第一原理计算结合通用的正种近似以考虑无序效应，我们研究了这些二维合金的性质作为其平均组成的函数。我们的结果表明，用C-C和B-N键对具有B-B和N-N键的原子布置有利，解释了通过T-X相图验证的相分离的已知趋势。考虑到组成波动和相分离效应，我们计算作为组合物的功能的能隙。在这种情况下讨论了实验数据。最后，获得对实验发现的中间碳浓度的两个峰模式的吸收光谱，并用相偏析而不是均相合金鉴定。

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  • 来源
    《Physical review, B》 |2017年第3期|共9页
  • 作者

    Guilhon I.; Marques M.; Teles L. K.; Bechstedt F.;

  • 作者单位

    DCTA Inst Tecnol Aeronaut Grp Mat Semicond &

    Nanotecnol BR-12228900 Sao Jose Dos Campos Brazil;

    DCTA Inst Tecnol Aeronaut Grp Mat Semicond &

    Nanotecnol BR-12228900 Sao Jose Dos Campos Brazil;

    DCTA Inst Tecnol Aeronaut Grp Mat Semicond &

    Nanotecnol BR-12228900 Sao Jose Dos Campos Brazil;

    Friedrich Schiller Univ Inst Festkorpertheorie &

    Opt Max Wien Pl 1 D-07743 Jena Germany;

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  • 正文语种 eng
  • 中图分类 固体物理学;
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