Transactions of the Materials Research Society of Japan
Online ISSN : 2188-1650
Print ISSN : 1382-3469
ISSN-L : 1382-3469
Regular Papers
Characterization of the Σ5(210) / [001] Grain Boundary of Methyl-Ammonium Lead Triiodide Perovskite using Density Functional Theory
Md. Abdullah Al AsadKenji Tsuruta
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2020 年 45 巻 3 号 p. 67-71

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The Σ5(210)/[001] grain boundary (GB) of methyl-ammonium lead triiodide (MAPbI3) perovskite, one of the high-symmetry coincident site boundaries, is characterized by density functional theory. We searched for the lowest energy GB structure through ab-initio atomistic relaxation of symmetric twin boundaries with and without translational shifts relative to the GB plane. We confirmed that the symmetric Σ5(210)/[001] GB of MAPbI3 perovskite is the most stable among all the structures examined. The electronic density of states of the GB structure reveals no gap states. The electronic states of the valence-band maximum and conduction-band minimum are mainly p orbitals of I and Pb atoms, respectively.

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© 2020 The Materials Research Society of Japan
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