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

Abstract

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 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 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.