Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)

Hydrostatic pressure is an effective and clean method that can give rise to the emergence of novel crystal structures physical properties. Thus, hydrostatic be used for designing new functional materials. Sillen materials or PbBiO2X (X = Cl, Br & I) are a class which have gained considerable interest in field ferroelectrics, photocatalysis, etc. In this work, we first principles methods predict structure phase sillen at different points from 0 50 GPa. It was then followed by study their structural, electronic optical properties upon compression. Upon compression, band gaps decreased within particular showed kinks on transitions. compressed states, suitable range visible spectrum photovoltaic Piezochromism also reported compression as been seen changes absorption spectra. This work should remove any confusion with regards responsible pressures, possible existence phases respective pave way future experimental works photocatalysis other energy applications.