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

doi:10.1016/j.cplett.2020.137799

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

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-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 language	English
Article number	137799
Journal	Chemical Physics Letters
Volume	755
DOIs	https://doi.org/10.1016/j.cplett.2020.137799
Publication status	Published - 16 Sep 2020
MoE publication type	A1 Journal article-refereed

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title = "Strain or Electronic Effects? – The influence of alkali metals on the bandgap of Cu2O",

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.",

author = "Alberto Visibile and Alberto Vertova and Sandra Rondinini and Alessandro Minguzzi and Elisabet Ahlberg and Michael Busch",

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AU - Visibile, Alberto

AU - Vertova, Alberto

AU - Rondinini, Sandra

AU - Minguzzi, Alessandro

AU - Ahlberg, Elisabet

AU - Busch, Michael

PY - 2020/9/16

Y1 - 2020/9/16

N2 - 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.

AB - 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.

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