New Type of Nitrides with High Electrical and Thermal Conductivities

doi:10.1088/0256-307X/35/8/087102

Chin. Phys. Lett.

2018, Vol. 35

Issue (8): 087102 DOI: 10.1088/0256-307X/35/8/087102

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

New Type of Nitrides with High Electrical and Thermal Conductivities

Ning Liu^1,2, Xiaolong Chen^1,2,3**, Jiangang Guo^1**, Jun Deng^1,2, 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

Cite this article:

Ning Liu, Xiaolong Chen, Jiangang Guo et al 2018 Chin. Phys. Lett. 35 087102

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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.

Received: 28 May 2018 Published: 15 July 2018

PACS:	71.20.Ps	(Other inorganic compounds)
	72.15.Eb	(Electrical and thermal conduction in crystalline metals and alloys)
	78.40.Kc	(Metals, semimetals, and alloys)

Fund: 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, and the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No XDB07020100.

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https://cpl.iphy.ac.cn/10.1088/0256-307X/35/8/087102 OR https://cpl.iphy.ac.cn/Y2018/V35/I8/087102

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	Ning Liu
	Xiaolong Chen
	Jiangang Guo
	Jun Deng
	Liwei Guo

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