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...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 61 and imaginary part 62） 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 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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174359,10874232,and 10774180)the National Basic Research Program of China(Grant No.2012CB932302)
文摘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 61 and imaginary part 62） 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 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.
