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首页> 外文期刊>Physical review. B, Condensed Matter And Materals Physics >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二维合金的光吸收和带隙工程：相分离和成分波动效应

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摘要

The (BN)_(1-x)(C_2)_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）（C_2）_x：合金是用于二维电子学中的带隙工程的有前途的材料。在这项工作中，我们为原子分布及其对电子和光学性质的影响提供了统计可能性的完整方案。使用第一性原理计算并结合广义拟化学近似来解决无序效应，我们研究了这些二维合金的性能及其平均组成的函数。我们的结果表明，具有C-C和B-N键的原子排列在能量上优于具有B-B和N-N键的原子排列，这说明了由T-x相图验证的已知相分离趋势。考虑到成分波动和相分离效应，我们计算能隙为成分的函数。实验数据是在这种情况下讨论的。最后，我们获得了吸收光谱，该光谱再现了实验发现的中间碳浓度的两峰图样，并用相分离法代替了均质合金来鉴定。

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    《Physical review. B, Condensed Matter And Materals Physics》 |2017年第3期|035407.1-035407.9|共9页
  • 作者

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

  • 作者单位

    Grupo de Materials Semicondutores e Nanotecnologia, Instituto Tecnologico de Aerondutica, DCTA, 12228-900 Sao Jose dos Campos, Brazil;

    Grupo de Materials Semicondutores e Nanotecnologia, Instituto Tecnologico de Aerondutica, DCTA, 12228-900 Sao Jose dos Campos, Brazil;

    Grupo de Materials Semicondutores e Nanotecnologia, Instituto Tecnologico de Aerondutica, DCTA, 12228-900 Sao Jose dos Campos, Brazil;

    Institut fuer Festkoerpertheorie und -optik, Friedrich-Schiller-Universitaet, Max-Wien-Platz 1, D-07743 Jena, Germany;

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