期刊
PHYSICAL REVIEW MATERIALS
卷 2, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.105406
关键词
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资金
- LANL LDRD program
- National Science Foundation [OCI-0725070, ACI-1238993, CBET-1437230]
- DOE-EERE [0001647-1544]
- Campus Cluster program at UIUC
- state of Illinois
- National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396]
- Institut Universitaire de France
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1437230] Funding Source: National Science Foundation
Low-cost chemical engineering of two-dimensional layered hybrid halide perovskite structures allows for the design of hybrid semiconductor quantum wells with tailored room-temperature excitonic optical absorption, emission, and charge carrier transport properties. Here density functional theory and the Bethe-Salpeter equation are used to predict the electronic structure and optical response of layered perovskites with two representative single-ring conjugated organic spacers, ammonium-propyl-imidazole (API) and 2-phenethylammonium (PEA). The inorganic perovskite quantum well properties are further tuned by analyzing the effect of halogen (X = I, Br, Cl) substitution. We found that visible light absorption occurs primarily within the perovskite layer and that UV light absorption induces partial electron-hole separation between layers. In addition, a strong exciton binding energy and influence on absorption spectrum is found by solving the Bethe-Salpeter equation. Our results suggest that further engineering is necessary beyond the single-ring limit, by introducing more conjugated rings and/or heavier nuclei into the organic spacer. This is a promising future direction to achieve photoinduced charge separation and more generally hybrid heterostructures with attractive optoelectronic properties.
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