期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 21, 页码 6688-6694出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02530
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资金
- National Science Foundation of China [11572040]
- Beijing Natural Science Foundation [Z190011]
- Thousand Young Talents Program of China
- Graduate Technological Innovation Project of Beijing Institute of Technology
- Special Program for Applied Research on Super Computation of the NSFCGuangdong Joint Fund (the second phase) [U1501501]
Manipulating the orbital hybridization between the metal cation and the halide anion to achieve novel properties is highly desired. Here, we present an orbital engineering strategy to construct two-dimensional (2D) electronic structures in three-dimensional (3D) halide perovskites by rationally controlling the hybridization between the d orbitals of the metal cations and the halide p orbitals. Taking Cs2Au(I)Au(III)I-6 as an example, we demonstrate that the flat conduction band and valence band at the band edges can be achieved simultaneously by combining two metal cations with different d orbital configurations using first-principles calculations. The band structure and predicted carrier mobilities show huge anisotropy along in-plane and out-ofplane directions, confirming the 2D electronic properties. In addition, the strong anisotropic optical and mechanical properties (e.g., 2D-like properties) are also presented. Our work provides orbital engineering guidance for achieving low-dimensional properties with strong anisotropy in 3D halide perovskites for novel electronic and photonic applications.
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