The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M3N4 (M=Si, Ge, Sn): A first-principles study

doi:10.1088/1674-1056/26/4/046303

Abstract A detailed study of the M₃N₄ (M=Si, Ge, Sn) nitrides in their tetragonal, monoclinic and orthorhombic phases has been performed with the plane-wave pseudo-potential method combined with the quasi-harmonic approximation, including the phononic effects. We rationalize the main puzzle, i.e., the fundamental properties of these phases are unclear, by calculating the crystal structures, density of states, and optical properties. The direct band gaps of t-Ge₃N₄, m-Si₃N₄, and o-Ge₃N₄ benefit the opto-electrical properties. t-, m-, and o-Si₃N₄ can be used as refractive materials while m-M₃N₄ (M=Si, Ge, Sn) are optically transparent in the visible light region. Our results improve the understanding of the detailed electronic structures of all compounds, as well as the influences of electronic structure on their stabilities. Furthermore, we find that thermodynamic quantities are sensitive to structures and, therefore, depend on various temperature and pressure conditions.

Keywords: first-principles density of states optical properties nitrides

Received: 25 December 2016
Revised: 19 January 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	74.25.Gz	(Optical properties)
	81.05.Je	(Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61475132 and 61501392).

Corresponding Authors: Dong Chen
E-mail: chchendong2010@163.com

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Dong Chen(陈东), Ke Cheng(程科), Bei-Ying Qi(齐蓓影) The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M₃N₄ (M=Si, Ge, Sn): A first-principles study 2017 Chin. Phys. B 26 046303

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The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M3N4 (M=Si, Ge, Sn): A first-principles study

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The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M₃N₄ (M=Si, Ge, Sn): A first-principles study