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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2.54GPa.还发现2H-PbI2晶体的各向异性非常明显.
The electronic structure, mechanical properties and hardness of hexagonal 2H-PbI2 crystal were calculated by using the method of density functional wave (P-wave) pseudopotential method (PWP). The lattice constants, bandgap, The calculated results show that 2H-PbI2 is a direct-bandgap semiconductor with a bandgap of about 2.38eV. Calculations of hexagonal 2H-PbI2 crystals using complex crystal hardness calculations Hardness, hardness value of about 2.54GPa. 2H-PbI2 crystal was also found anisotropy is very obvious.