期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 19, 页码 5891-5896出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02653
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资金
- MIUR
- INFN [INF16-nemesys]
- EC for the RISE Project [CoExAN GA644076]
- PRACE [Pra14_3664]
- CARIT project Progetto per 1' applicazione delle attivita di ricerca pubblica nell' area di crisi complessa ternana. Valutazione della possibility di utilizzo di materiali metallici innovativi per applicazioni antisismiche, automobilistiche ed energetiche [FCARITR17FR]
- MEXT as Priority Issue on Post-K computer(Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use)
The knowledge of the exact nature of the electronic and optical excitations of Ruddlesden-Popper organic-inorganic halide perovskites (RPPs) is particularly relevant in view of their usage in optoelectronic devices. By means of parameter-free quantum-mechanical simulations, we unambiguously demonstrate the dominant role of many-body Coulomb interaction, as recently proposed by Blancon et al. Indeed, focusing on the first two terms (n = 1,2) of the Pb-based buthylammonium series, in the form of both isolated nanosheet and repeated bulk-like quantum well, we observe large band gap renormalization and strongly bound excitons with binding energies up to similar to 1 eV in the thinnest isolated nanosheet. Notably, taking into account electronic correlation beyond density functional theory, we obtain exciton reduced masses similar to the corresponding 3D bulk counterpart and large Rashba splitting of the same order of the value reported by Zhai et al. in a recent experimental work.
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