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] [10.1016/j.cplett.2020.137799]
Strain or Electronic Effects? - The Influence of Alkali Metals on the Bandgap of Cu2O
A. VisibilePrimo
;A. VertovaSecondo
;S. Rondinini;A. Minguzzi;
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.File | Dimensione | Formato | |
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