Possible structures of nonstoichiometric tin oxide: the composition Sn2O3

Structural aspects of crystalline tin oxide and its interfaces with composition Sn 2 O 3 are considered computationally based on first principles density functional calculations. The possibility of formation of different nonstoichiometric tin oxide crystals and SnO 2 /SnO interfaces is shown. The lowest total energy per Sn 2 O 3 unit was evaluated for a layered Sn 2 O 3 crystal, where oxygen vacancies are arranged into the (101) plane in a rutile structure system. Interface structures with orientations SnO 2 (101)/SnO(001) and SnO 2 (100)/SnO(100), corresponding to composition Sn 2 O 3 are only slightly less stable. Their estimated interface energies are 0.15 J m −2 and 0.8 J m −2 , respectively. All geometries have components similar to well-known rutile structure SnO 2 and litharge structure SnO geometries. Most stable Sn 2 O 3 crystals include SnO 6 octahedra similar to those found in rutile structure SnO 2 .