title: Nano-scale polar-nonpolar oxide heterostructures for photocatalysis.
abstract: We proposed based on first principles density functional theory calculations that a nano-scale thin film based on a polar-nonpolar transition-metal oxide heterostructure can be used as a highly-efficient photocatalyst. This is demonstrated using a SrTiO3/LaAlO3/SrTiO3 sandwich-like heterostructure with photocatalytic activity in the near-infrared region. The effect of the polar nature of LaAlO3 is two-fold. First, the induced electrostatic field accelerates the photo-generated electrons and holes into opposite directions and minimizes their recombination rates. Hence, the reduction and oxidation reactions can be instigated at the SrTiO3 surfaces located on the opposite sides of the heterostructure. Second, the electric field reduces the band gap of the system making it photoactive in the infrared region. We also show that charge separation can be enhanced by using compressive strain engineering that creates ferroelectric instability in STO. The proposed setup is ideal for tandem oxide photocatalysts especially when combined with photoactive polar materials.
authors.affiliation: ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Hongli
authors.initials: H
authors.lastname: Guo
authors.affiliation: Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, USA.
authors.forename: Wissam A
authors.initials: WA
authors.lastname: Saidi
authors.affiliation: ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
authors.affiliation: ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China and Department of Physics, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, USA. zhaojin@ustc.edu.cn.
authors.forename: Jin
authors.initials: J
authors.lastname: Zhao