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

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Abstract

    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.
    Pages123-148
    Number of pages26
    ISBN (Electronic)9781536121018
    ISBN (Print)9781536120820
    Publication statusPublished - 2017 Jan 1

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    Keywords

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

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    Kholmurodov, K., Rahmonov, K., Qurboniyon, M. S., Hamzin, E., Erdauletov, M., Nurqasimova, M., Zelenyak, T., Doroschkevich, A., Gladishev, P., & Yamamoto, T. (2017). Molecular dynamic simulations of hybrid halide perovskites: The effect of bond rigidness and heating on structural properties. In Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena (pp. 123-148). Nova Science Publishers, Inc..