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Computationally Designed Crystal Structures of the Supertetrahedral Ga4C and Ga4Si Solids

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journal contribution
posted on 22.07.2021, 10:13 by Iliya V. Getmanskii, Stanislav A. Zaitsev, Vitaliy V. Koval, Ruslan M. Minyaev, Vladimir I. Minkin
The structural, mechanical, electrical, and optical properties of new supertetrahedral structures cF-Ga4X (X = C, Si) were studied by using a solid state DFT calculation. The crystal structures of cF-Ga4X are built based on a diamond crystal lattice, in which pairs of adjacent carbon atoms are replaced by Ga4X fragments, where Ga4 is a tetrahedron of gallium atoms. Calculations have shown that new mixed-type supertetrahedral structures are dynamically stable, have densities of 3.49 g/cm3 (X = C) and 2.65 g/cm3 (X = Si), and are narrow band gap semiconductors. From the performed molecular dynamics calculations, it follows that the homogeneous melting temperature of the gallium–carbon structure is in the range from 600 to 700 K and that of the gallium–silicon structure is in the range from 400 to 500 K.