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 network is restored by Au and Ag dopants or decreased doping concentrations.

Strain or Electronic Effects? - The Influence of Alkali Metals on the Bandgap of Cu2O / A. Visibile, A. Vertova, S. Rondinini, A. Minguzzi, E. Ahlberg, M. Busch. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - (2020). [Epub ahead of print]

Strain or Electronic Effects? - The Influence of Alkali Metals on the Bandgap of Cu2O

Visibile, Alberto;Vertova, Alberto;Rondinini, Sandra;Minguzzi, Alessandro;
2020

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 network is restored by Au and Ag dopants or decreased doping concentrations.
Settore CHIM/02 - Chimica Fisica
25-lug-2020
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/755929
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