搜索

x
中国物理学会期刊

单层缺陷碲烯电子结构与光学性质的第一性原理研究

CSTR: 32037.14.aps.70.20210271

First-principles study of electronic structure and optical properties of monolayer defective tellurene

CSTR: 32037.14.aps.70.20210271
PDF
HTML
导出引用
  • 碲烯是性质优异的新型二维半导体材料, 研究缺陷碲烯的电子结构有助于理解载流子掺杂、散射等效应, 对其在电子和光电器件中的应用有重要意义. 本文采用基于密度泛函理论的第一性原理计算, 研究了常见点缺陷对单层β相碲烯电子结构和光学性质的影响, 包括单空位、双空位及Stone Wales缺陷. 研究发现, 单层β相碲烯中单空位、双空位和Stone Wales缺陷的形成能在0.83—2.06 eV范围, 低于石墨烯、硅烯、磷烯和砷烯中对应缺陷的形成能, 说明实验上单层β相碲烯中容易形成点缺陷. 点缺陷出现后, 单层β相碲烯带隙宽度少有变化, 禁带中出现依赖于缺陷类型的局域能级, 部分双空位缺陷和Stone Wales缺陷使其由直接带隙变为间接带隙. 同时我们发现, 单层β相碲烯的光吸收性质与缺陷类型密切相关. 部分缺陷能增大其静态介电常数, 使它的复介电函数的实部、虚部及吸收系数在0—3 eV能量范围内出现新的峰, 增强它在低能区的光响应、极化能力及光吸收. 本文研究可为碲烯在电子和光电子器件中的应用提供理论参考.

     

    Monolayer tellurene is a novel two-dimensional semiconductor with excellent intrinsic properties. It is helpful in understanding doping and scattering mechanism to study the electronic structure of defective tellurene, thus it is important for the application of tellurene in electronic and photo-electronic devices. Using first-principles calculation based on the density functional theory, we investigate the effects of commonly seen point defects on the electronic structure and optical properties of monolayer β-Te. Seven kinds of point defects that may be present in β-Te are designed according to the lattice symmetry, including two single vacancies (SV-1, SV-2), two double vacancies (DV-1, DV-2) and three Stone-Wales (SW) defects (SW-1, SW-2, SW-3). It is found that the defect formation energies of these defects are 0.83–2.06 eV, which are lower than that in graphene, silicene, phosphorene and arsenene, suggesting that they are easy to introduce into monolayer β-Te. The two most stable defects are SV-2 and SW-1 where no dangling bond emerges after optimization. The calculated band structures show that all seven defects have little effect on the band gap width of monolayer β-Te, but they can introduce different numbers of impurity energy levels into the forbidden band. Among them, the SV-1, SV-2, DV-1 and SW-2 each act as deep level impurities which can be recombination centers and scattering centers of carriers, SW-1 acts as a shallow level impurity, DV-2 and SW-3 act as both deep level impurity and shallow level impurity. Besides, SW-1, SW-2 and DV-1 can change the band gap of monolayer β-Te from direct band gap to indirect band gap, which may result in the increase of the lifetime of carriers and decrease of photoluminescence of monolayer β-Te. The optical properties of monolayer β-Te, which are sensitive to the change in band structure, are also affected by the presence of defects. New peaks are found in the complex dielectric function and the absorption coefficient of defective monolayer β-Te in an energy range of 0–3 eV, of which the number and the position are dependent on the type of defect. The SV-1, DV-1, DV-2 and SW-2 can enhance the light response, polarization ability and light absorption in the low energy region of monolayer β-Te. This research can provide useful guidance for the applications of β-Te in the electronic and optoelectronic devices.

     

    目录

    /

    返回文章
    返回