Electronic, transport and optical properties of potential transparent conductive material Rb₂Pb₂O₃

To better verify the potential of Rb 2 Pb 2 O 3 as p‐type transparent conductive oxides (TCOs), the structural, electronic, mechanical, transport, and optical properties of Rb 2 Pb 2 O 3 are calculated in detail under the framework of density functional theory. Significantly, Rb 2 Pb 2 O 3 is a p‐type semiconductor with an indirect 2.82 eV bandgap. Herein, the Pb‐6p and O‐2p orbits hybridized to form ionic PbO bonds, which determines the degree of localization of electrons in valence band maximum. Interestingly, the RbO bond is extremely weak, and the Rb atom is rarely involved in bonding interactions. This contributes to isotropy, ductility, and good mobility of Rb 2 Pb 2 O 3 , making it soft and suitable for application in flexible electronics. More importantly, as a transparent conductive material, Rb 2 Pb 2 O 3 not only shows good transparency in the visible region but also has good electrical conductivity. Therefore, Rb 2 Pb 2 O 3 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 Rb 2 Pb 2 O 3 .