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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Efficient Modeling of Optical Excitations of Colloidal Core-Shell Semiconductor Quantum Dots by Using Symmetrized Orbitals
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Efficient Modeling of Optical Excitations of Colloidal Core-Shell Semiconductor Quantum Dots by Using Symmetrized Orbitals

机译：用对称轨道使用对称轨道胶体壳半导体量子点光激发的高效建模

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摘要

An efficient method for the theoretical investigation of optical properties of semiconductor core shell quantum dots (CSQDs) is introduced within the multiband k.p approach, which takes the advantage of the symmetry of the system. The heteroepitaxial strain and excitonic effect are included in the calculation of energy levels, envelope wave functions, exciton binding energy, and linear absorption coefficient. The adoption of symmetrized orbitals allows improvement of the computation time significantly. To avoid appearance of spurious solutions caused by imbalance of basis functions adopted, we consider an 8-band k.p model which is block-diagonalized into two conduction bands and six valence bands, that we call the 2 + 6-band model. The band nonparabolicity effect is modeled by an energy-dependent k.p term, such that the density of states obtained can mimic the model. The simulated absorption spectra of ZnTe/ZnSe CSQD are in good agreement actual density of states of a full-band absorption at energies far above the absorption edge.
机译：在多频带K.P方法中引入了半导体核心壳量子点（CSQDS）的理论研究的有效方法，其利用了系统对称性的优点。杂动物菌株和激发效应包括在能量水平，包络波函数，激子结合能和线性吸收系数的计算中。通过对称轨道的采用允许显着改善计算时间。为避免采用基础函数不平衡引起的杂散解决方案的外观，我们考虑了一个8频段K.P模型，该模型块对角线化为两个导电带和六个价频带，我们称之为2 + 6频段。频带非协定效应由能量相关的K.P项进行建模，使得所获得的状态的密度可以模拟模型。 Znte / ZnSe CSQD的模拟吸收光谱具有良好的一致性状态，其能量远高于吸收边缘的能量。

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