Optical and Electronic Properties of p‐type Transparent Conductive Oxide Cs2Pb2O3: A Density Functional Theory Study

In this article, the properties of Cs2Pb2O3 have been investigated using the first‐principles method. It covers the relevant structural, stability, electronic properties, conductivity, and optical properties. The phonon spectra and elastic properties analysis show the stability of Cs2Pb2O3, band structure, density of states, charge density diagram, and bond populations are analyzed to show the electronic structure of the system more clearly. The calculated results indicate that considering spin‐orbit coupling (SOC) will reduce the band gap. The charge density diagram and bond populations indicate that the Cs–O bond is mainly ionic and the Pb–O bond is mainly covalent and partially ionic. The analysis of optical properties indicates good transparency, and the calculated hole mobility is 10.88 cm2 V−1 s−1, suggesting that it is a promising p‐type conductive oxide.