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 semiconducto...

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Bibliographic Details
Published in:Physica status solidi. PSS-RRL. Rapid research letters 2024-12, Vol.18 (12), p.n/a
Main Authors: Xia, Jing‐Yi, Zeng, Wei, Liu, Zheng‐Tang, Liu, Qi‐Jun, Gao, Juan, Jiao, Zhen
Format: Article
Language:English
Subjects:
Bonding strength
carrier mobility
Density functional theory
effective masses
Electrical resistivity
electronic properties
Flexible components
Isotropy
mechanical properties
Optical properties
Rb2Pb2O3
Valence band
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Summary: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. Rb2Pb2O3 is identified as a p‐type semiconductor with an indirect 2.82 eV bandgap, exhibiting high transparency, excellent mobility, and good intrinsic electrical conductivity. The material's ionic bonding, isotropy, and ductility make it suitable for flexible electronics, presenting it as a promising candidate for high‐performance p‐type transparent conductive oxides.
ISSN:1862-6254
1862-6270
DOI:10.1002/pssr.202400135