1209.2845 (Heng-Rui Liu et al.)

Designing optically transparent and electrically conducting BaSnO3 and
SrSnO3 perovskite oxide compounds using first-principles calculations    [PDF]

Heng-Rui Liu, Ji-Hui Yang, H. J. Xiang, X. G. Gong, Su-Huai Wei

Unlike most perovskite oxides that show localized band edge states and thus poor electron and hole conductivity, ASnO3 (A=Ba, Sr) is unique in that it has small electron effective mass despite its wide optical band gap. This is attributed to the large non-transition metal cations in this system that give the conduction band edge hybridized cation and oxygen s characters. Using first-principles calculations based on the density functional theory, we show that ASnO3 exhibits small distortions around the SnO6 octahedral, which leads to an antiferrodistortive ground state at low temperature. The calculated donor transition energy levels for La substitution on the A site La_A(+/0) are very shallow, indicating that La is an ideal n-type dopant in this system. Our results suggest that the perovskite BaSnO3, SrSnO3, and their alloys are promising candidates for transparent conducting oxides.

View original: http://arxiv.org/abs/1209.2845