8-10 June 2016
Asia/Bangkok timezone

Effects of van der Waals Interaction on Structural and Electronic Properties of Methylammonium Lead Iodide Perovskites

Jun 9, 2016, 2:00 PM
15m
Room J3

Room J3

Oral presentaion Condensed Matter Physics Session XXVI

Speaker

Ms Vichawan Sakulsupich (Department of Physics, Chulalongkorn University Bangkok, 10330, THAILAND)

Description

Methylammonium lead iodide (MAPbI${}_3$) belongs to perovskite material class with chemical formula ABX${}_3$, with A and B representing cations and X as anions. Ideal perovskite has cubic crystal structure with corner-sharing BX${}_6$ octahedral network and A at the center of the octahedral cage. This hybrid organic-inorganic perovskite has recently gained intensive research interests due to their high efficiency as photovoltaic materials.
Our study employs density functional theory (DFT) to study the structural and electronic properties of cubic MAPbI${}_3$. It has been shown in earlier studies that van der Waals interaction is crucial to DFT calculation accuracy regarding structural property determination. We investigate the importance of this non-local interaction and determine which van der Waals functional is suitable for DFT study MAPbI${}_3$ systems.

Primary author

Ms Vichawan Sakulsupich (Department of Physics, Chulalongkorn University Bangkok, 10330, THAILAND)

Co-authors

Dr Rakchat Klinkla (Department of Physics, Chulalongkorn University Bangkok, 10330, THAILAND) Prof. Thiti Bovornratanaraks (Department of Physics, Chulalongkorn University Bangkok, 10330, THAILAND)

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