Abstract
Novel ternary alkaline-earth metal Sn(ii) oxides with potential good p-type conductivity are discovered with first-principles global optimization structure searches.
Highlights
8 Calculated absorption spectra of selected metastable BaSn2O3 compounds identified from structure searches
c structure is shown for comparison
Stable crystal structures of MSn2O3 are searched by first principles DFT energetic calculations guided by an in-house developed Crystal structure AnaLYsis
Summary
The low p-type conductivity in oxides originates predominately from the localized O-2p orbital dominated upper valence bands (VBs) at relatively deep binding energies This results in low hole mobility and difficulty in finding suitable dopants to form shallow acceptor levels and create enough hole carriers.[7] One strategy to overcome this issue is to take advantage of coupling/ hybridization between the O-2p orbital and other orbitals. The anti-bonding feature of VBs usually causes defect tolerant behavior,[11,12] i.e., bond breaking associated with the formation of defect states will produce but shallow rather than deep acceptor levels in the mid-gap region This greatly facilitates p-type doping, giving rise to required. This work offers useful guidance to further exploration of ternary alkalineearth metal Sn(II) oxides for applications requiring good p-type conductivity such as p-type TCO and photovoltaic absorbers
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