Strain or Electronic Effects? – The influence of alkali metals on the bandgap of Cu2O

Alberto Visibile, Alberto Vertova, Sandra Rondinini, Alessandro Minguzzi, Elisabet Ahlberg, Michael Busch*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Using density functional theory we studied the influence of group 1 and 11 impurities on the bandgap of Cu2O. Our results show that dopants affect the bandgap through geometric and electronic effects. Geometric effects originate from the compression of adjacent Cu–O bonds while electronic effects are tightly connected to changes in the ability to delocalize electrons through 2 electron 3 center bonds. Doping with alkali metals disturbs the delocalization network and therefore results in an increased bandgap. The 2 electron 3 center bonding network is restored by Au and Ag dopants or decreased doping concentrations.

Original languageEnglish
Article number137799
JournalChemical Physics Letters
Volume755
DOIs
Publication statusPublished - 16 Sep 2020
MoE publication typeA1 Journal article-refereed

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