Relating strain, distortion, and electronic properties in perovskite materials
Research Mentor(s)
Berger, Robert F.
Description
Compounds adopting the perovskite crystal structure (stoichiometry ABX3) are studied for a wide range of applications, including solar cells, catalysts, and superconductors. These compounds are particularly tunable in both their composition (i.e., the identities of the elements) and geometry (i.e., mechanical strain, structural distortion, and various types of defects). In order to more effectively design perovskite materials for target applications, it is crucial to fundamentally understand how their degrees of structural freedom interact to dictate electronic properties. In this research, we run sets of density functional theory (DFT) calculations automated by python code to explore how the relationships between strain and distortion affect the atomic structure of perovskites, and consequently the properties (e.g., band gap) that determine how useful these materials are. Our results and analysis are intended to guide synthetic chemists and materials scientists in their search for novel perovskites.
Document Type
Event
Start Date
16-5-2018 12:00 AM
End Date
16-5-2018 12:00 AM
Department
Chemistry
Genre/Form
student projects, posters
Subjects – Topical (LCSH)
Perovskite; Solar cells--Materials; Photovoltaic cells--Materials
Type
Image
Rights
Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.
Language
English
Format
application/pdf
Relating strain, distortion, and electronic properties in perovskite materials
Compounds adopting the perovskite crystal structure (stoichiometry ABX3) are studied for a wide range of applications, including solar cells, catalysts, and superconductors. These compounds are particularly tunable in both their composition (i.e., the identities of the elements) and geometry (i.e., mechanical strain, structural distortion, and various types of defects). In order to more effectively design perovskite materials for target applications, it is crucial to fundamentally understand how their degrees of structural freedom interact to dictate electronic properties. In this research, we run sets of density functional theory (DFT) calculations automated by python code to explore how the relationships between strain and distortion affect the atomic structure of perovskites, and consequently the properties (e.g., band gap) that determine how useful these materials are. Our results and analysis are intended to guide synthetic chemists and materials scientists in their search for novel perovskites.