New Type of Nitrides with High Electrical and Thermal Conductivities

作     者：刘宁 陈小龙 郭建刚 邓俊 郭丽伟 Ning Liu;Xiaolong Chen;Jiangang GUO;Jun Deng;Liwei Guo

作者机构：Research & Development Center for Functional Crystals Laboratory of Advanced Materials & Electron MicroscopyBeijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Sciences Beijing 100190 University of Chinese Academy of Sciences Beijing 100049 Collaborative Innovation Center of Quantum Matter Beijing 100084 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2018年第35卷第8期

页      面：70-73页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 

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 

主　　题：Si 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 × 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.