First-principles theory of direct-gap optical emission in hexagonal Ge and its enhancement via strain engineering

The emergence of hexagonal Ge (2H-Ge) as a candidate direct-gap group-IV semiconductor for Si photonics mandates a rigorous understanding of its optoelectronic properties. Theoretical predictions of a “pseudodirect” band gap, characterized by weak oscillator strength, contrast with a claimed high radiative recombination coefficient B comparable to conventional (cubic) InAs. We compute B in 2H-Ge from first principles and quantify its dependence on temperature, carrier density, and strain. For unstrained 2H-Ge, our calculated spontaneous emission spectra corroborate that measured photoluminescence corresponds to direct-gap emission, but with B being approximately three orders of magnitude lower than in InAs. We confirm a pseudodirect-to-direct-gap transition under ∼ 2 % [0001] uniaxial tension, which can enhance B by up to 3 orders of magnitude, making it comparable to that of InAs. Beyond quantifying the strong enhancement of B via strain engineering, our analysis suggests the dominance of additional, as-yet unquantified recombination mechanisms in this nascent material.