Electronic structure of SnxGe1−x alloys for small Sn compositions: Unusual structural and electronic properties

The full potential augmented plane wave plus local orbital method using the local density approximation within the framework of density functional theory is applied to investigate structural, electronic, and thermodynamic properties of SnxGe1−x alloys for small Sn compositions (x=0.0625, 0.125, 0.1875, and 0.25). For the structural properties, we found strong deviation from Vegard’s law for the variation in the lattice parameter, moreover, this deviation is found positive as found experimentally. This feature is in direct contrast with conventional IV-IV alloys, were the deviation of the variation in the lattice parameter from Vegard’s law is generally weak and negative. The calculated bond lengths of Sn–Ge, also show significant departures of bond lengths from the virtual crystal approximation (VCA). The calculations confirm a strong band gap reduction in Ge. For small Sn incorporation, the calculated optical band gap bowing (i.e., bowing of the direct band gap) is found strongly composition dependent. For small Sn composition (x=0.0625), we found a strong optical band gap bowing of 2.9 eV, in very good agreement with the measured values at low Sn composition of 2.8 eV of [He and Atwater, Phys. Rev. Lett. 79, 1937 (1997)] and 2.84 eV of Pérez Ladrón de Guevara et al. [Appl. Phys. Lett. 91, 161909 (2007)]. For small composition regime (0