Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs |
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Authors: | Guo San-Dong and Liu Bang-Gui |
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Affiliation: | Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract: | We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with x for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors. |
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Keywords: | semiconductor gap optical property |
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