Investigation of the experimental and theoretical band gap of PbVO3Cl for use in energy conversion devices

Abstract

The major goal of the research described in this paper is to investigate the structure of electronic band and band gap of the novel semiconductor lead (II) trioxovanadate (V) chloride (PbVO₃Cl). Depending on both experimental and theoretical (computational) results, the utility of PbVO₃Cl as a semiconductor in solar fuel devices was discussed. The optical band gap was determined experimentally by applying Tauc Plot method to the absorption spectra of PbVO₃Cl. Additionally, computational approaches for the structure prediction of PbVO₃Cl have been studied. The electronic band structures were examined theoretically using local density (LDA), generalized gradient (GGA), and hybrid (HSE06) approximations. PbVO₃Cl, which has an optical band gap of about 2.2 eV, has been shown to have promising photocatalytic properties. As a result of these approximations, the transition type of PbVO₃Cl was determined as indirect. We also discussed the potential future application of PbVO₃Cl in Lewis solar fuel devices as a combination of the photoanode and Si photocathode. And the solar efficiency of the PbVO₃Cl–Si double-layer semiconductor system was calculated. Further experimental proofs can be important.