搜索

x
中国物理学会期刊

应变对二维碳半导体Sq-biphenylene电子与光学性质的调控:第一性原理研究

Strain Modulation of the Electronic and Optical Properties of Two-Dimensional Carbon Semiconductor Sq-Biphenylene: A First-Principles Study

PDF
导出引用
  • 不同于通过范德瓦尔斯作用堆叠的二维异质结,Sq-biphenylene是由两个相对旋转90°的单层biphenylene以层间共价键结合而成的二维碳材料。基于密度泛函理论,系统研究了双轴应变对其电子结构、线性光学性质和二阶非线性光学性质的影响。压缩应变使Sq-biphenylene从直接带隙半导体变为半金属,拉伸应变使Sq-biphenylene从直接带隙半导体转变为间接带隙半导体。-6%的压缩应变下最大吸收系数增大到2 × 108m-1,二次谐波极化率增大到710 pm/V,而6%的拉伸应变抑制了线性和非线性光学响应。有效质量和费米速度的分析证实了应变对于各向异性的定量调控。这些结果表明,应变是调节 Sq-biphenylene电子和光学性质的有效方法,为柔性光电子设备和应变可调非线性光学器件的发展奠定了基础。

     

    Unlike two-dimensional heterostructures formed through van der Waals interactions, Sq-biphenylene is a two-dimensional carbon material composed of two biphenylene layers rotated by 90° relative to each other and connected through interlayer covalent bonds. In this work, first-principles calculations based on density functional theory are performed to systematically investigate the effects of biaxial strain ranging from −8% to 6% on the electronic structure, carrier transport characteristics, linear optical properties, and second-order nonlinear optical response of Sq-biphenylene. The electronic structures are calculated using VASP, the effective masses and Fermi velocities are analyzed using VASPKIT, and the linear and nonlinear optical properties are obtained using ABINIT with scissors corrections. The results reveal a pronounced and asymmetric strain dependence of the electronic properties. Compressive strain continuously reduces the direct band gap and drives Sq-biphenylene into a semimetallic state at −8%, whereas tensile strain induces a transition from a direct- to an indirect-band-gap semiconductor. The electronic states near the Fermi level are dominated by p orbitals, particularly the pz orbital, and no pronounced redistribution of orbital contributions is observed within the investigated strain range. The effective masses and Fermi velocities further demonstrate that biaxial strain can continuously tune the magnitude and anisotropy of carrier transport. The optical response is also strongly modulated by biaxial strain. The maximum absorption coefficient reaches approximately 2 × 108 m-1 under −6% compressive strain, while the linear optical response is significantly suppressed under 6% tensile strain. More importantly, the two inequivalent nonzero components of the second-order susceptibility exhibit distinctly different strain dependences. In particular, one component shows a strong low-energy response under −6% compressive strain, reaching an absolute value of approximately 710 pm/V, while the nonlinear response is strongly suppressed under 6% tensile strain. Decomposition of the second-harmonic-generation response into single- and two-photon interband and intraband contributions indicates that the enhanced nonlinear response is mainly associated with interband transitions, particularly the two-photon interband process. These results establish the correlation between strain-induced electronic-structure evolution and the resulting linear and nonlinear optical responses, demonstrating that biaxial strain engineering provides an effective strategy for simultaneously tuning the electronic, transport, and optical properties of Sq-biphenylene and highlighting its potential for flexible optoelectronic and strain-tunable nonlinear optical devices.

     

    目录

    /

    返回文章
    返回