Abstract:
The first-principles calculation was carried out for the novel Ge
3N
4 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-Ge
3N
4 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. Ge
3N
4 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-Ge
3N
4, m-Ge
3N
4 and o-Ge
3N
4 are also obtained.