磷、铋掺杂半导体锗光学性质的第一性原理研究

采用基于密度泛函理论框架下的第一性原理计算,研究了不同浓度N型掺杂锗的电子结构和光学性质.掺杂元素分别为磷和铋,并对掺杂后的电子态密度和光学性质进行计算、分析.计算结果表明:N型掺杂会使得费米能级向导带方向移动.在低能区段,介电函数、折射率和吸收系数都受到影响,但到高能区后只有消光系数和吸收系数会被影响;反射率在整个能区都受影响,在中能区掺杂会使反射率提高,在低、高能区会减弱反射率;对损失函数的影响是掺杂浓度越高、损耗峰越小、峰值出现处能量越高.研究结果对N型掺杂半导体锗的光学应用具有一定的指导意义,可以根据上述结论有针对性地调节掺杂浓度和能量范围.

First-principles study of optical properties of germanium doped with phosphorus and bismuth

Using first-principles calculations based on density functional theory, we investigate the electronic structures and optical properties of germanium doped by phosphorus and bismuth with different concentrations. By analyzing the electronic structures and optical properties of the doped systems, we can theoretically analyze and predict the optical and electrical practical applications of N-doped germanium semiconductors. By analyzing and comparing the densities of electronic states before and after doped, we can draw some conclusions. The conclusions show that the Fermi level moves in the direction of conduction band after being doped. Although germanium is an indirect band gap luminescent material, the doped systems all become direct band gap luminescence. Doping more or less affects various optical properties in different energy ranges. In a low energy range, the dielectric function and refractive index of the doped systems are affected. When the doping concentration is 2.083%, the dielectric function and refractive index of the doped system both have a special change. And the absorption of the doped system is changed in the high energy. As the energy increases after the absorption peak, the absorption of the doped system drops faster. The reflectance of the doped system is affected in all the energy ranges. The reflectance of the doped system increases in medium energy. And the reflectance of the doped system is reduced in low energy and high energy range. However, when the doping concentration is 2.083% and the energy is less than 1.7 eV, the reflectance of the doped system is higher than that of the undoped system. The conductivity of the doped system forms two peaks, adding a peak in low energy. The additional peaks in the systems where the doping concentrations are 1.563% and 2.083% are obvious. The peak of the loss function increases after being doped. However, as the doping concentration increases, the increment of the loss function decreases. As the doping concentration increases, the peak is formed at a higher energy. The conclusions are of significance for guiding the optical applications of N-type doped germanium. According to the conclusions, we can adjust the doping concentration and energy range in the optical applications of N-doped germanium.