三种新型氮化锗材料的第一原理原子尺度研究

First-Principles Design on Atomic Scale for the Three Novel Germanium Nitrides

  • 摘要: 采用第一原理框架下的平面波+赝势方法,对Ge3N4的三种新结构进行了计算.计算结果表明四方、单斜和正交结构的氮化锗满足力学和热力学稳定条件,都可以稳定存在.o-Ge3N4的抗剪切能力和硬度都是三者之中最高的.本文得到了三种相的声子谱,即介电函数、能量损失谱和光吸收谱;研究发现在可见光区域三相的吸收都很弱,主要呈现出紫外吸收特征.介电函数虚部的峰值是由N-2p轨道的电子向Ge-4s和4p轨道跃迁形成的.声子谱表现出N原子和Ge原子杂化的特征.此外,也成功地得到了静态介电常数和离子体频率.

     

    Abstract: The first-principles calculation was carried out for the novel Ge3N4 compounds through the plane-wave pseudo-potential method. The results showed that the tetragonal, monoclinic and orthorhombic structures can retain their stabilities at 0 GPa. o-Ge3N4 has the highest tensile resistance and hardness among the three phases. The phonon dispersion, dielectric function, energy loss function and optical absorption are successfully obtained. Ge3N4 have weak absorptions in the visible light region, and the UV absorption characters are strong. The peak of the imaginary dielectric function is mainly contributed by the electron transitions from the N-2p band to the Ge-4s and 4p bands. The phonon dispersion curves reflect the characters between hybridization of N and Ge. Besides, the static dielectric constant and plasma frequency of t-Ge3N4, m-Ge3N4 and o-Ge3N4 are also obtained.

     

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