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Strain-tunable electronic and optical properties of BC3 monolayer

机译：BC3单层的应变可调电子和光学性能

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摘要

Two-dimensional layered nanostructures with unique electronic and optical properties may hold great potential in nanoelectronics and optoelectronics applications. In this work, structural stability, elastic, electronic, and optical properties of BC3 monolayers have been investigated using a first-principles study. The BC3 monolayer can be regarded as a series of hexagonal C rings with the connections of B atoms, which has been tested to be highly dynamically stable. The in-plane stiffness is 316.2 N cm(-1), potentially rivalling graphene. A screened hybrid density functional HSE06 is used to calculate the electronic and optical properties. It is found that the BC3 monolayer is an indirect band gap semiconductor with a moderate gap energy of 1.839 eV. Spatial charge distribution to the valence band maximum and the conduction band minimum is analyzed to explore the origin of indirect band gap features. By calculating the complex dielectric function, optical properties considered as excitonic effects are discussed. Besides, the effects of various in-plane strains on electronic and optical properties are explored. Our results of good structural stability, moderate and tunable band gap, and strain-controllable optical properties suggest that the BC3 monolayer holds great promise in the applications of nanoelectronic and optoelectronic devices.
机译：具有独特电子和光学性质的二维分层纳米结构可以在纳米电子和光电子应用中具有巨大的潜力。在这项工作中，使用第一原理研究研究了BC3单层的结构稳定性，弹性，电子和光学性质。 BC3单层可以被视为具有B原子的连接的一系列六边形C环，这已经经过测试以高度动态稳定。面内刚度为316.2 n cm（-1），可能靶向石墨烯。筛选的混合密度功能HSE06用于计算电子和光学性质。发现BC3单层是一个间接带隙半导体，具有1.839eV的中等间隙能量。分析了价带最大值的空间电荷分布和导通带最小值以探索间接带隙特征的起源。通过计算复杂的介电函数，讨论了被认为是兴奋效应的光学性质。此外，探讨了各种面内菌株对电子和光学性质的影响。我们的结构稳定性良好，适度和可调带隙和应变可控光学性能的结果表明，BC3单层在纳米电子和光电器件的应用中具有很大的希望。

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  • 来源
    《RSC Advances》 |2018年第3期|共7页
  • 作者

    Zhang Yang; Wu Zhi-Feng; Gao Peng-Fei; Fang Dang-Qi; Zhang Er-Hu; Zhang Sheng-Li;

  • 作者单位

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Sch Sci Dept Appl Phys Xian 710049 Shaanxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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