Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 6, Issue 47, Pages 24389-24396Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ta10055a
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Funding
- National Science Foundation [ACI-1550404, OCI-1053575]
- Global Research Outreach (GRO) Program of Samsung Advanced Institute of Technology [20164974]
- National Natural Science Foundation [61675032, 61671085]
- National Basic Research Program of China (973 Program) [2014CB643900]
- China Scholarship Council (CSC) [201706470044]
- BUPT Excellent Ph.D. Students Foundation [CX2017303]
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Two-dimensional (2D) organic-inorganic hybrid perovskites have drawn significant interest due to their great tunability of optoelectronic properties via a control of layer dimensionality and high stability compared to their 3D counterparts. Here, we report structural, electronic, excitonic, and optical properties of lead-free 2D Ruddlesden-Popper hybrid perovskites (CH3(CH2)(3)NH3)(2)(CH3NH3)(n-1)GenI3n+1 (n = 1, 2, and 3) from first-principles calculations. Our results show that the 2D perovskites have a higher stability than their 3D analogous (CH3NH3)GeI3 (n = ), and their band gaps decrease with increasing n values, from 1.88 eV (n = 1), to 1.83 eV (n = 2), to 1.69 eV (n = 3), and to 1.57 eV (n = ). The 2D perovskites exhibit a strong anisotropic feature, i.e., a low charge carrier effective mass and strong absorption in their 2D planes as compared to that in their third direction. These 2D perovskites also show a high exciton binding energy, allowing for an enhanced photoluminescence quantum efficiency with respect to their 3D compounds. These results suggest a great potential of these germanium-based 2D hybrid perovskites in the optoelectronic applications.
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