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


研究成果: Chapter


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.

ホスト出版物のタイトルComputer Design for New Drugs and Materials
ホスト出版物のサブタイトルMolecular Dynamics of Nanoscale Phenomena
出版社Nova Science Publishers, Inc.
出版ステータスPublished - 2017 1月 1

ASJC Scopus subject areas

  • 工学(全般)


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