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Band Gap Tuning in Bismuth Oxide Carbodiimide Bi2O2NCN
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0002-4452-1831
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Number of Authors: 52019 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 9, p. 6467-6473Article in journal (Refereed) Published
Abstract [en]

Layered bismuth oxides exhibit a broad range of tunable physical properties as a result of their excellent structural versatility which facilitates compositional substitutions at both cationic and anionic positions. Here we expand this family in a new direction through the preparation of the first example of a bismuth-containing oxide carbodiimide, Bi2O2NCN, which assumes an extended variant of the anti-ThCr2Si2 structure-type adopted by Bi(2)O(2)Ch (Ch = Se or Te) oxide chalcogenides. Electronic structure calculations reveal the title compound to be an indirect band gap semiconductor with a band gap of approximately 1.4 eV, in good agreement with the measured value of 1.8 eV, and intermediate between that of structurally related Bi2O2S (1.12 eV) and beta-Bi2O3 (2.48 eV). Mott-Schottky experiments demonstrate Bi2O2NCN to be an n-type semiconductor with a conduction band edge position of -0.37 V vs reversible hydrogen electrode. This study highlights the pseudochalcogenide nature of the N-=C=N- carbodiimide anion, which may be substituted in place of oxide or chalcogenide anions in this and potentially other structural classes as an effective means of electronic tuning.

Place, publisher, year, edition, pages
2019. Vol. 58, no 9, p. 6467-6473
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Chemical Sciences
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URN: urn:nbn:se:su:diva-169258DOI: 10.1021/acs.inorgchem.9b00670ISI: 000467351100118PubMedID: 30990029OAI: oai:DiVA.org:su-169258DiVA, id: diva2:1323497
Available from: 2019-06-12 Created: 2019-06-12 Last updated: 2019-06-12Bibliographically approved

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Bogdanovski, DimitriSlabon, Adam
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