# Valence Band Modulation Using Cationic Filled p Orbitals toward p-Type Conduction

https://mdr.nims.go.jp/datasets/299eb35f-6efa-4bf5-91d3-2606c3cadcff

## File

- [mizoguchi-et-al-2025-valence-band-modulation-using-cationic-filled-p-orbitals-toward-p-type-conduction-1.pdf](https://mdr.nims.go.jp/filesets/15d69350-52f1-4717-a093-038a874bc6a2/download) ([Detail](https://mdr.nims.go.jp/filesets/15d69350-52f1-4717-a093-038a874bc6a2.md))

## Id

299eb35f-6efa-4bf5-91d3-2606c3cadcff

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-03-19T07:33:19.693451Z

## Updated at

2025-03-26T08:26:44.747675Z

## Published at

2025-03-26T08:26:45.218351Z

## Doi



## First published url

https://doi.org/10.1021/acs.cgd.5c00012

## Date published

2025-03-19

## Recorded date published

2025-3-19

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Valence Band Modulation Using Cationic Filled p Orbitals toward p-Type Conduction
  title_type: original
  lang: en

## Description

- description: '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.  '
  description_type: abstract
  lang: eng

## Creator

- name: Hiroshi Mizoguchi
  role: author
  orcid: https://orcid.org/0000-0002-0992-7449
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Satoru Matsuishi
  role: author
  orcid: https://orcid.org/0000-0001-8905-0255
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hiroyo Segawa
  role: author
  orcid: https://orcid.org/0000-0002-7198-8410
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Noriko Saito
  role: author
  orcid: https://orcid.org/0000-0002-8104-0172
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Hideo Hosono
  role: author
  orcid: https://orcid.org/0000-0001-9260-6728
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: electronic structure
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Crystal Growth & Design
  issn: '15287505'
  volume: '25'
  issue: '6'
  start_page: 1892
  end_page: 1896

## Conference



## Related item



## Funding

- identifier: 23K23440
  funder_name: Japan Society for the Promotion of Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Custom property



## Fileset

- id: 15d69350-52f1-4717-a093-038a874bc6a2
  filename: mizoguchi-et-al-2025-valence-band-modulation-using-cationic-filled-p-orbitals-toward-p-type-conduction-1.pdf
  content_type: application/pdf
  size: 2689178
  md5: 59916f0fdb1b4168dc879077387e4143

## Thumbnail

fileset_id: 15d69350-52f1-4717-a093-038a874bc6a2
filename: mizoguchi-et-al-2025-valence-band-modulation-using-cationic-filled-p-orbitals-toward-p-type-conduction-1.pdf