Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.248
Publication date: 6th July 2018
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials
for applications in photovoltaic solar cells with conversion efficiency above
20 %. In addition, recent experiments have shown the possibility of synthesizing ultra-thin two-dimensional (2D) organic perovskites. These 2D structures would have similar optical properties to others layered semiconductors such as the single-layer
transition metal dichalcogenides (MoS2, WSe2, etc.). For instance, a large exciton
binding energy, together with advantages such as a simple fabrication process with potentially low-cost and large-scale manufacture, and the possibility of having a wide range of optical bandgap values and exciton binding energies by changing the chemical identity of the constituent atoms.
Up to now, state-of-the-art simulations of the excitonic states have been limited
to the study of bulk organic perovskites. A large number of atoms in the unit cell together with the complex role of the molecules makes difficult and inefficient the use
of ab initio methods and the research on the excitonic states in 2D
perovskites have been mainly addressed with semi-empirical methods. In this work, we propose to define a simplified crystal structure to describe
2D perovskites, by replacing the molecular cations with inorganic atoms. Our intention is to apply state-of-the-art, parameter-free and predictive ab initio methods like the GW method and the Bethe-Salpeter equation to obtain the excitonic states of a simple unit cell which resembles a classic 2D material.
We find that inorganic 2D perovskites are stable and hence ultra-thin
2D materials based in all-inorganic perovskites could be synthesized. Moreover,
the optical activity (like absorption or photoluminescence) is carried out at the bromine and lead atoms and therefore
the conclusions can be qualitatively exported to organic 2D perovskites. For
instance, optical properties of all-inorganic 2D
perovskites are strongly influenced by excitonic effects, with
binding energies up to 0.6 eV. Besides of conceiving a simple material to interpret optical
experiments in more complex 2D organic perovskites, we propose a new set of materials to
increase the family of 2D semiconductors.
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