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Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment.

Abstract:

Lead dioxide has been used for over a century in the lead-acid battery. Many fundamental questions concerning PbO2 remain unanswered, principally: (i) is the bulk material a metal or a semiconductor, and (ii) what is the source of the high levels of conductivity? We calculate the electronic structure and defect physics of PbO2, using a hybrid density functional, and show that it is an n-type semiconductor with a small indirect band gap of ∼0.2  eV. The origin of electron carriers in the undop...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
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Journal:
Physical review letters
Volume:
107
Issue:
24
Pages:
246402
Publication date:
2011-12-05
DOI:
EISSN:
1079-7114
ISSN:
0031-9007
URN:
uuid:b15c668c-6cad-45f1-b49d-d19784d321ec
Source identifiers:
222589
Local pid:
pubs:222589
Language:
English

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