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Open AccessArticle

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

1
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
2
Xi’an Institute of Applied Optics, Xi’an 710065, China
*
Author to whom correspondence should be addressed.
Materials 2018, 11(3), 397; https://doi.org/10.3390/ma11030397
Received: 23 January 2018 / Revised: 27 February 2018 / Accepted: 4 March 2018 / Published: 7 March 2018
The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail. View Full-Text
Keywords: SixGe3−xN4; mechanical properties; electronic properties; thermodynamic properties SixGe3−xN4; mechanical properties; electronic properties; thermodynamic properties
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Han, C.; Chai, C.; Fan, Q.; Yang, J.; Yang, Y. Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4. Materials 2018, 11, 397.

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