半导体HgS高压下的电子结构和能带结构的研究.docVIP

分类号：471.5 U D C：D10621-407-(2009)2670-0 密 级：公 开 编 号：2009年06月01日 半导体HgS在高压下的电子结构和能带结构的研究 摘 要 半导体HgS在激光器、发光二极管、光放大器、光纤通信光电子学领域有着十分广泛的用途，是非常重要的半导体材料。首先，我们可以利用平面波赝势密度泛函理论研究HgS的能带结构以及态密度。在计算中得到了HgS的间接带隙为Eg=3.652Ev。这个结果与其他的理论和试验结果相一致。其次，我们利用同样的方法研究了HgS的光学性质。当光通过晶体材料时会发生各种现象：反射、吸收、能量损失等。这和光与晶体中的电子、杂质等的相互作用密切相关。通过研究固体中的光吸收光发射，可以直接得到晶体中电子的状态——能带结构和其他的激发态信息。 HgS是半导体，带隙宽度是2.1eV，具有螺旋链结构。当压力大于8GPa时，它的电导率随着压力的增加而迅速增加，同时电导率随着温度的增加而增加，表现出半导体的导电特性。当压力高于29GPa时，样品的电导率基本上不再随着压力的增加而改变，同时样品的电导率随着温度的增加而减小，样品呈现金属导电特性。因此我们确定了-HgS金属化的压力是29GPa。利用第一性原理，计算了不同相变压强的能带结构，态密度和光学性质并分析其变化规律。 关键词：硫化汞；电子结构；能带结构The Study of the Electronic Structure and Energy Band Structure for Semiconductor HgS Under High Pressure Abstract As semiconductors, HgS is the most suitable candidates for semiconductor lasers，light emitting diodes，ptical amplifier and optical fiber communication. Firstly, the band structure properties and Density of states (DOS) of HgS is also investigated by ab initio plane-wave pseudopotential density functional theory. The energy band gap which has been also deduced from the band structure plots is 3.652eV, which is well consistent with the experimental data and other theoretical results. Finally, the optical properties of HgS under various pressures have been investigated by using the same method. The measurement of optical absorption spectra yields information about the difference between energy levels and about the intensity of the transition between energy levels, which is related to the strength of the coupling with the external electric field inducing the transition. The real part of the dielectric function was derived from the imaginary part by Kramers-Kronig dispersion relationship. An-HgS is a semiconductor with the energy gap of 2.1eV, and its structure consists of atom in parallel helical chains. Above 8GPa, the conductivity increases rapidly with pressure, and the conductivity also increases with temperature, indicating a transport