Promising photovoltaic efficiency of a layered silicon oxide crystal Si${}_3$O

Abstract

Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio calculations, we demonstrate a recently suggested stable silicon oxide with a layered structure (Si${}_3$O) as an ideal photovoltaic material. With many-body first-principles approaches, the monolayer and layered bulk of Si${}_3$O show direct quasiparticle gaps of 1.85 eV and 1.25 eV, respectively, while an optical gap of about 1.2 eV is nearly independent of the number of layers. Spectroscopic limited maximum efficiency (SLME) is estimated to be 27% for a thickness of 0.5 μm, making it a promising candidate for solar energy applications.

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