Abstract
The structural, mechanical, elastic anisotropic, and electronic properties of the monoclinic phase of m-Si3N4, m-Si2GeN4, m-SiGe2N4, and m-Ge3N4 are systematically investigated in this work. The calculated results of lattice parameters, elastic constants and elastic moduli of m-Si3N4 and m-Ge3N4 are in good agreement with previous theoretical results. Using the Voigt–Reuss–Hill method, elastic properties such as bulk modulus B and shear modulus G are investigated. The calculated ratio of B/G and Poisson’s ratio v show that only m-SiGe2N4 should belong to a ductile material in nature. In addition, m-SiGe2N4 possesses the largest anisotropic shear modulus, Young’s modulus, Poisson’s ratio, and percentage of elastic anisotropies for bulk modulus and shear modulus , and universal anisotropic index among m-SixGe3−xN4 (x = 0, 1, 2, 3.) The results of electronic band gap reveal that m-Si3N4, m-Si2GeN4, m-SiGe2N4, and m-Ge3N4 are all direct and wide band gap semiconducting materials.
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