Electronic, Transport, and Optical Properties of Potential Transparent Conductive Material Rb₂Pb₂O₃

To better verify the potential of Rb₂Pb₂O₃ as p-type transparent conductive oxides (TCOs), the structural, electronic, mechanical, transport, and optical properties of Rb₂Pb₂O₃ are calculated in detail under the framework of density functional theory. Significantly, Rb₂Pb₂O₃ is a p-type semiconductor with an indirect 2.82 eV bandgap. Herein, the Pb-6p and O-2p orbits hybridized to form ionic PbO bonds, which determines the degree of localization of electrons in valence band maximum. Interestingly, the RbO bond is extremely weak, and the Rb atom is rarely involved in bonding interactions. This contributes to isotropy, ductility, and good mobility of Rb₂Pb₂O₃, making it soft and suitable for application in flexible electronics. More importantly, as a transparent conductive material, Rb₂Pb₂O₃ not only shows good transparency in the visible region but also has good electrical conductivity. Therefore, Rb₂Pb₂O₃ as an intrinsic p-TCO with good performance is preliminarily identified. The theoretical finding provides a new candidate for p-TCOs and paves the way for further performance improvement of Rb₂Pb₂O₃.