Giant Optical Oscillator Strengths in Perturbed Hexagonal Germanium

Abstract

By means of ab initio calculations we demonstrate that perturbed hexagonal germanium is a superior material for active optoelectronic devices in the infrared spectral region. Perfect lonsdaleite germanium is a pseudodirect semiconductor, with a direct fundamental band gap but almost vanishing optical transitions. Perturbing the system by replacing a germanium atom with a silicon atom in the primitive cell increases the oscillator strength at the onset gap by orders of magnitude, with a concurrent blue shift of the transition energies. This effect is mainly due to the increased s character of the lowest conduction band because of the perturbation‐induced wave function mixing. A structural distortion of pure lonsdaleite Ge can enhance as well optical oscillator strengths, but their magnitude significantly depends on the specific details of the resulting atomic geometry. In particular, moderate tensile uniaxial strain can induce an order inversion of the two lowest conduction bands, leading to an extremely efficient enhancement of the dipole matrix elements at the minimum gap. In general, chemical and/or structural perturbations are shown to make lonsdaleite germanium a suitable material for light emitting devices.