Event Title

Relating strain, distortion, and electronic properties in perovskite materials

Research Mentor(s)

Robert Berger

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

May 2018

End Date

May 2018

Location

Chemistry

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

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May 16th, 9:00 AM May 16th, 12:00 PM

Relating strain, distortion, and electronic properties in perovskite materials

Chemistry

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.