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 were calculated in detail under the framework of density functional theory (DFT). Significantly, Rb2Pb2O3 is a p‐type semiconductor with an indirect 2.82 eV bandgap. Here, 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, 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, we preliminarily identified Rb2Pb2O3 as an intrinsic p‐TCO with good performances. Our theoretical finding provides a new candidate for p‐TCOs and paves a way for further performance improvement of Rb2Pb2O3.This article is protected by copyright. All rights reserved.