Artificial layered perovskite oxides A(B0.5B '(0.5))O-3 as potential solar energy conversion materials

作者：Chen Hungru^*; Umezawa Naoto

来源：Journal of Applied Physics, 2015, 117(5): 055106.

DOI：10.1063/1.4907577

Perovskite oxides with a d(0) electronic configuration are promising photocatalysts and exhibit high electron mobilities. However, their band gaps are too large for efficient solar energy conversion. On the other hand, transition metal cations with partially filled d(n) electronic configurations give rise to visible light absorption. In this study, by using hybrid density functional theory calculations, it is demonstrated that the virtues of the two categories of materials can be combined in perovskite oxide A(B0.5B'(0.5))O-3 with a layered B-site ordering along the [001] direction. The electronic structures of the four selected perovskite oxide compounds, La(Ti0.5Ni0.5)O-3, La(Ti0.5Zn0.5)O-3, Sr(Nb0.5Cr0.5)O-3, and Sr(Nb0.5Fe0.5)O-3 are calculated and discussed.

• 出版日期2015-2-7
• 单位天津大学