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For the compounds  Cmc 2 1 -X 2 As 2 O (X = Si, Ge, and Sn), the stabilities are verified by the elastic constants and the phonon dispersion spectra. The structural, mechanical, electronic, and optical properties are investigated by using density functional theory (DFT) calculations. For  Cmc 2 1 -X 2 As 2 O, the mechanical strengths in the [100], [010], and [001] directions are studied. Young’s modulus for  Cmc 2 1 -Ge 2 As 2 O is more anisotropic than that of  Cmc 2 1 -Si 2 As 2 O and  Cmc 2 1 -Sn 2 As 2 O. The band structures of  Cmc 2 1 -Si 2 As 2 O and  Cmc 2 1 -Sn 2 As 2 O show that they are indirect-bandgap semiconductors with bandgaps of 2.744 and 2.201 eV, by using the HSE06 hybrid functional.  Cmc 2 1 -Ge 2 As 2 O is a direct narrow-bandgap semiconductor with a bandgap of 2.131 eV. The static dielectric constants of  Cmc 2 1 -Si 2 As 2 O and  Cmc 2 1 -Sn 2 As 2 O in the [001] direction are higher than those in the [100] and [010] directions. The static dielectric constant of  Cmc 2 1 -Ge 2 As 2 O in the [001] direction is lower than those in the [100] and [010] directions.

Properties of Cmc 2 1 -X 2 As 2 O (X = Si, Ge, and Sn) by First-Principles Calculations