Lattice Thermal Conductivity of Organic-Inorganic Hybrid Perovskite CH3NH3PbI3

Abstract

Great success has been achieved in improving the photovoltaic energy conversion efficiency of the organic-inorganic perovskite-based solar cells, but with very limited knowledge on the thermal transport in hybrid perovskites, which would affect the device lifetime and stability. Based on the potential developed from the density functional theory calculations, we studied the lattice thermal conductivity of the hybrid halide perovskite CH3NH3PbI3 using equilibrium molecular dynamics simulations. Temperature-dependent thermal conductivity is reported from 160 K to 400 K, which covers the tetragonal phase (160-330 K) and the pseudocubic phase (>330K). A very low thermal conductivity (0.50 W/mK) is found in the tetragonal phase at room temperature, whereas a much higher thermal conductivity is found in the pseudocubic phase (1.80 W/mK at 330 K). The low group velocity of acoustic phonons and the strong anharmonicity are found responsible for the relatively low thermal conductivity of the tetragonal CH3NH3PbI3.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide
• Tuning of the Thermoelectric Figure of Merit of CH${}_3$NH${}_3$MI${}_3$ (M=Pb,Sn) Photovoltaic Perovskites

Cited by in corpus (9)

• Tetragonal CH3NH3PbI3 Is Ferroelectric
• Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide
• The tetragonal phase of CH${}_3$NH${}_3$PbI${}_3$ is strongly anharmonic
• Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites
• Manifestation of the thermoelectric properties in Ge-based halide perovskites
• Charge Transport in Hybrid Halide Perovskites
• Temporally-decoherent and spatially-coherent vibrations in metal halide perovskite
• Ineffectiveness of Formamidine in Suppressing Ultralow Thermal Conductivity in Cubic Hybrid Perovskite FAPbI3
• Improving the Optical and Thermoelectric Properties of Cs2InAgCl6 with Substitutional Doping: A DFT Insight