Matusalem Filipe, Marques Marcelo, Guilhon Ivan, Teles Lara K
Group of Semiconductor Materials and Nanotechnology (GMSN), Technological Institute of Aeronautics (ITA), 12228-900 São José dos Campos/SP, Brazil 1.
J Phys Condens Matter. 2020 Jul 6;32(40). doi: 10.1088/1361-648X/ab9912.
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving the Bethe-Salpeter equation, considering quasiparticle eigenenergies and respective wavefunctions obtained within DFT-1/2 method. The electron-hole ladder diagrams are approximated by the screened exchange. To prove the capability of the procedure, we compare the calculated imaginary part of the dielectric functions of Si, Ge, GaAs, GaP, GaSb, InAs, InP, and InSb with experimental data. The energy position of the absorption peaks are correctly described. The good agreement with experimental results together with the very significant reduction of computational effort makes the procedure suitable on the investigation of optical spectra of more complex systems.
在这项工作中,我们提出了一种新的计算光谱的方法,该方法包含激子效应和近似的准粒子修正,同时降低了计算量。通过求解贝里-萨尔皮特方程来包含激子对光谱的影响,其中考虑了在密度泛函理论-1/2方法中获得的准粒子本征能量和相应的波函数。电子-空穴阶梯图通过屏蔽交换近似。为了证明该方法的能力,我们将计算得到的硅、锗、砷化镓、磷化镓、锑化镓、砷化铟、磷化铟和锑化铟的介电函数的虚部与实验数据进行了比较。吸收峰的能量位置得到了正确描述。与实验结果的良好吻合以及计算量的显著减少使得该方法适用于研究更复杂系统的光谱。