Molecular dynamic simulations of hybrid halide perovskites: The effect of bond rigidness and heating on structural properties

Kholmirzo Kholmurodov*, Khaiyom Rahmonov, Mekhrdod Subhoni Qurboniyon, Elkhan Hamzin, Meir Erdauletov, Mahabbat Nurqasimova, Tatyana Zelenyak, Alexander Doroschkevich, Pavel Gladishev, Tomoyuki Yamamoto

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter


Hybrid organolead halide perovskites are a class of semiconductors with ABX3 (X = Cl, Br, I) structures consisting of lead cations in 6- fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. The halide perovskites (among them CH3NH3PbX3, methylammonium lead halide, X-halogen) combine the favourable carrier transport of inorganic semiconductors with the facile processing of organic materials. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as a high charge carrier mobility that represent a very attractive characteristic of costeffective solar cells. The main effects of the gate voltage and light illumination on the transport of the perovskite channels are directly dependent on the perovskite structure properties. The structure peculiarities, on the other hand, define both the fabrication and characterization of phototransistors based on hte solution-processed organolead perovskites. In this work the structure properties of solution-state organolead trichloride (CH3NH3PbX3) have been investigated using molecular dynamics simulation method. With the different model representations we have been aimed to analyze the structure peculiarities of CH3NH3PbX3 system depending on the heating process and a type of chemical bonding within the perovskite unit cell.

Original languageEnglish
Title of host publicationComputer Design for New Drugs and Materials
Subtitle of host publicationMolecular Dynamics of Nanoscale Phenomena
PublisherNova Science Publishers, Inc.
Number of pages26
ISBN (Electronic)9781536121018
ISBN (Print)9781536120820
Publication statusPublished - 2017 Jan 1


  • Chemical bonding
  • Heating process
  • Hybrid perovskites
  • MD simulations
  • Structure stabilities

ASJC Scopus subject areas

  • Engineering(all)


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