Ab initio design of nanostructures for solar energy conversion: a case study on silicon nitride nanowire

摘要: Design of novel materials for efficient solar energy conversion is critical to the development green technology. In this work, we present a first-principles study on design nanostructures harvesting basis density functional theory. We show that indirect band structure bulk silicon nitride transferred direct bandgap in nanowire. find intermediate bands can be created by doping, leading enhancement sunlight absorption. further codoping not only reduces and introduces but also enhances solubility dopants nanowires due reduced formation substitution. Importantly, codoped nanowire ferromagnetic, improvement carrier mobility. The with bandgap, bands, ferromagnetism may applicable harvesting.