New Type of Nitrides with High Electrical and Thermal Conductivities

【摘要】 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 Si N4 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 × 10⁵ S/cm） and a high thermal conductivity（371 W/m·K） comparable to copper. The validity is tested by isostructural Al N4 and Si C₄. It is demonstrated that the nitrogen dimers can supply a high density of delocalized electrons in this new type of nitrides.更多还原

【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 Si N4 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 × 10⁵ S/cm） and a high thermal conductivity（371 W/m·K） comparable to copper. The validity is tested by isostructural Al N4 and Si C₄. It is demonstrated that the nitrogen dimers can supply a high density of delocalized electrons in this new type of nitrides.更多还原