New Type of Nitrides with High Electrical and Thermal Conductivities
Ning Liu1,2, Xiaolong Chen1,2,3**, Jiangang Guo1**, Jun Deng1,2, Liwei Guo1
1Research & Development Center for Functional Crystals, Laboratory of Advanced Materials & Electron Microscopy, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 2University of Chinese Academy of Sciences, Beijing 100049 3Collaborative Innovation Center of Quantum Matter, Beijing 100084
Abstract：The nitrogen dimer as both a fundamental building unit in designing a new type of nitrides, and a material gene associated with high electrical and thermal conductivities is investigated by first principles calculations. The results indicate that the predicted SiN$_{4}$ is structurally stable and reasonably energy-favored with a striking feature in its band structure that exhibits free electron-like energy dispersions. It possesses a high electrical conductivity ($5.07\times10^{5}$ S/cm) and a high thermal conductivity (371 W/m$\cdot$K) comparable to copper. The validity is tested by isostructural AlN$_{4}$ and SiC$_{4}$. It is demonstrated that the nitrogen dimers can supply a high density of delocalized electrons in this new type of nitrides.
. [J]. 中国物理快报, 2018, 35(8): 87102-.
Ning Liu, Xiaolong Chen, Jiangang Guo, Jun Deng, Liwei Guo. New Type of Nitrides with High Electrical and Thermal Conductivities. Chin. Phys. Lett., 2018, 35(8): 87102-.
See the Supplemental Material for computational methods and results for cubic SiN$_{4}$ (Table S1, Figs. S1, S2, S4), cubic BN$_{4}$(Fig. S3), hexagonal SiN$_{4}$(Figs. S5–S7), cubic AlN$_{4}$(Table S2, Figs. S8–S10) and cubic SiC$_{4}$(Table S3, Figs. S11–S14).
2018, Vol. 35 
