Applied Physics Letters · 2013 · 138 citations · 28 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsInorganic ChemistryMaterials PhysicsDopingMetal OxidesOptical Properties Of SolidsOxide SemiconductorsPerovskite MaterialsTransparent Conducting OxidesConduction BandConductivityFirst-principles Electronic StructureOptical Band GapOxide PerovskitesPerovskite OxidesPerovskite SemiconductorsTransparent Conductive Oxides
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.
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