title: Tuning the thermal conductivity of methylammonium lead halide by the molecular substructure.
abstract: By using state-of-the-art atomistic methods we provide an accurate estimate of thermal conductivity of methylammonium lead halide as a function of sample size and temperature, in agreement with experimental works. We show that the thermal conductivity of methylammonium lead halide is intrinsically low, due to the low sound velocity of the PbI lattice. Furthermore, by selectively analyzing the effect of different molecular degrees of freedom, we clarify the role of the molecular substructure by showing that the internal modes above 150 cm(-1) (in addition to rotations) are effective in reducing the thermal conductivity of hybrid perovskites. This analysis suggests strategies to tailor the thermal conductivity by modifying the internal structure of organic cations.
authors.affiliation: Istituto Officina dei Materiali (CNR - IOM), Unità di Cagliari SLACS, Cittadella Universitaria, I-09042 Monserrato, (CA), Italy. caddeo@iom.cnr.it mattoni@iom.cnr.it.
authors.forename: Claudia
authors.initials: C
authors.lastname: Caddeo
authors.forename: Claudio
authors.initials: C
authors.lastname: Melis
authors.forename: Maria Ilenia
authors.initials: MI
authors.lastname: Saba
authors.forename: Alessio
authors.initials: A
authors.lastname: Filippetti
authors.forename: Luciano
authors.initials: L
authors.lastname: Colombo
authors.forename: Alessandro
authors.initials: A
authors.lastname: Mattoni