Origin of the superior conductivity of perovskite Ba(Sr)SnO3

By Hengrui Liu, Jihui Yang, Hongjun Xiang, X. Gong, Suhuai Wei. 2012

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ASnO3 (A = Ba, Sr) are unique perovskite oxides in that they have superior electron conductivity despite their wide optical band gaps. Using first-principles band structure calculations, we show that the small electron effective masses, thus, good electron conductivity of ASnO3 can be attributed to the large size of Sn in this system that gives the conduction band edge with antibonding Sn and Os characters. Moreover, we show that ASnO3 can be easily doped by La with shallow LaA(+/0) donor level. Our results, therefore, explain why the perovskite BaSnO3, SrSnO3, and their alloys are promising candidates for transparent conducting oxides.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/ff152566d64afdc2a210c4860f475ff776bef3ee