Mechanical Origin of the Structural Phase Transition in Methylammonium Lead Iodide CH3NH3PbI3

• Main Authors: Ong, Khuong P., Goh, Teck Wee, Xu, Qiang, Huan, Alfred
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2016
• Subjects: Phase Transitions; Solar cell; Density Functional Theory; Hybrid Perovskites
• Online Access: https://hdl.handle.net/10356/82009; http://hdl.handle.net/10220/41063
• Institution: Nanyang Technological University

The methylammonium lead iodide perovskite (MAPbI3) is presently a desirable material for photovoltaic application. Its structure is orthorhombic at low temperature and tetragonal at room temperature. Most theoretical works have focused on either tetragonal or orthorhombic phase alone leaving a gap i...