Molybdenum trioxide for solar cell applications: Effects of oxygen sub-stoichiometry

Structural and electronic effects of oxygen sub-stoichiometry in molybdenum trioxide (MoO3) are examined for uses in next generation solar cells. Vacancy induced gap states can be used to enhance charge transport in MoO3 buffer layers in photovoltaic devices, and could behave as an intermediate band to enable sub-band gap photon absorption. Sub-stoichiometry is investigated by density functional theory (DFT), with the changing electronic structure compared with X-ray photoelectron spectroscopy (XPS) of MoO3-x films.