New paper published in New J. Phys.

CEST's paper on multiscale modeling of perovskites is published in New Journal of Physics.

Jari Järvi, Jingrui Li and Patrick Rinke have developed a multiscale model to describe the disordered structures in hybrid perovskites. This model can generate large-scale picture of these amazing materials in good agreement with reality, and allows real-time dynamical simulation of important processes such as charge transport.

Multi-scale model for the structure of hybrid perovskites: analysis of charge migration in disordered MAPbI3 structures

Jari Järvi, Jingrui Li and Patrick Rinke, New J. Phys., 20 103013 (2018) (

Multiscale model of halide perovskites

We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping model, we have studied the effects of cation disorder on charge mobilities in HPs, which is a key feature to optimize their photovoltaic performance. Our multi-scale model parametrizes the interaction between neighbouring methylammonium cations (MA+) in the prototypical HP material, methylammonium lead triiodide (CH3NH3PbI3, or MAPbI3). For the charge mobility analysis with our hopping model, we solved the QM site-to-site hopping probabilities analytically and computed the nearest-neighbor electronic coupling energies from the band structure of MAPbI3 with density-functional theory. We investigated the charge mobility in various MAPbI3 supercell models of ordered and disordered MA+ cations. Our results indicate a structure-dependent mobility, in the range of 50–66 cm2V-1s-1, with the highest observed in the ordered tetragonal phase.

  • Published:
  • Updated:
URL copied!

Read more news

Unite! White paper - a new university open science and innovation governance model and policy for a sustainable world
Cooperation, University Published:

Unite!’s pathway for the management of open science and innovation in the European Universities Alliances

Unite! presents a new university open science and innovation governance model and five policy recommendations.
The magnetic properties of a material can affect how it interacts with light.
Press releases, Research & Art Published:

A new optical metamaterial makes true one-way glass possible

Researchers have discovered how to make a new optical metamaterial that would underpin a variety of new technologies.
Mikko Alava ja kolme muuta tutkimusryhmän jäsentä kuvattuna teknisen laitteen äärellä.
Research & Art Published:

Significant grants for science from the Finnish Cultural Foundation

A total of thirty individuals and research groups from Aalto University received grants from the Finnish Cultural Foundation for science and art. Professors Harri Lipsanen and Zhipei Sun and their team, were awarded a large grant to develop electronic components mimicking the structure and function of the human brain. Among the grantees is also Professor Mikko Alava, whose team is developing water-resistant foams as substitutes for plastic using AI-based methods.
An illustration of planting a tree on a grave and the tree's growth
Awards and Recognition Published:

Landscape architect Anu Hakola receives Lappset prize

Hakola’s Master’s thesis examines memorial trees and their significance as part of the commemoration of the deceased.