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P-type conduction is difficult in wide-gap compound semiconductors such as transparent oxides. Anionic p orbitals primarily constituting the valence band maximum (VBM) are localized owing to their highly electronegative nature, which gives rise to a large ionization potential (Ip), leading to a difficulty in hole doping into VBM. Here, we report a new approach to VBM modulation through the covalent interaction with filled cationic p orbitals. LaN is taken as an example. Pushing the anionic valence band (VB) to VBM by σ interaction in N–La chains between the N 2p VB and the filled La p orbitals decreases Ip and enhances the dispersion of VBM, leading to a direct-type bandgap. Cationic p states (La 5p6) located energetically near the VB and linear coordination of La–N chains present in rocksalt-type crystal structures are keys to making the N p–La p covalent interaction strong.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: electronic structure

Date published: 2025-03-19

Publisher: American Chemical Society (ACS)

Journal:

• Crystal Growth & Design (ISSN: 15287505) vol. 25 issue. 6 p. 1892-1896

Funding:

• Japan Society for the Promotion of Science 23K23440

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1021/acs.cgd.5c00012

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Updated at: 2025-03-26 17:26:44 +0900

Published on MDR: 2025-03-26 17:26:45 +0900