2H-PbI2晶体的电子结构和力学性质

采用基于密度泛函平面波赝势方法(PWP)方法，计算了六角晶系2H-PbI2晶体的电子结构、力学性质和硬度。采用局域密度近似(LDA)方法计算的晶格常数、带隙、弹性常数与实验值和理论值符合较好。计算表明，2H-PbI2是一种直接带隙的半导体，带隙大约为2。38eV。运用复杂晶体硬度计算公式计算了六角晶系2H-PbI2晶体的硬度，硬度值大约为2. 54 GPa。还发现2H-PbI2晶体的各向异性非常明显。

Electronic structure and mechanical properties of 2H-PbI2

The electronic structures, mechanical stable, thermodynamic and optical properties of 2H-PbI2 with hexagonal structure have been calculated by means of plane-wave pseudo-potential (PWP) method. The calculated values using local density approximation (LDA) are in good agreement with experimental results and the theoretical values of lattice constant, energy gap(Eg) and elastic Constants. 2H- PbI2 is a direct band gap semiconductor with 2.38eV. The elastic constants were calculated for 2H-PbI2, suggesting 2H-PbI2 is mechanically stable structure in the room temperature. Using the complex crystals calculate hardness method, the hardness of 2H-PbI2 with hexagonal structure is about 2.54GPa. The anisotropy of 2H-PbI2 is significantly large .