New Type of Nitrides with High Electrical and Thermal Conductivities  

作　　者：Ning Liu Xiaolong Chen Jiangang GUO Jun Deng Liwei Guo 刘宁;陈小龙;郭建刚;邓俊;郭丽伟(Research & 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;University of Chinese Academy of Sciences, Beijing 100049;Collaborative Innovation Center of Quantum Matter, Beijing 100084)

机构地区：[1]Research ＆ Development Center for Functional Crystals,Laboratory of Advanced Materials ＆ Electron Beijing National Laboratory for Condensed Matter Physics,Institute of Physics Microscopy,Chinese Academy of Sciences,Beijing 100190 [2]University of Chinese Academy of Sciences,Beijing 100049 [3]Collaborative Innovation Center of Quantum Matter,Beijing 100084

出　　处：《Chinese Physics Letters》2018年第8期70-73,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 51532010,91422303,51672306 and 51772322;the National Key Research and Development Program of China under Grant No 2016YFA0300604;the Beijing Municipal Science&Technology Commission under Grant No Z161100002116018;the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No XDB07020100

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 × 10^5 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.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 × 10^5 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.

关 键 词：Si New Type of Nitrides with High Electrical and Thermal Conductivities 

分 类 号：TB303[一般工业技术—材料科学与工程]