Research Mentor(s)
Dr. Robert Berger
Description
In the past decade, a class of ABX3 lead-halide perovskite compounds (e.g., CH3NH3PbI3) have been extensively studied for their ability to absorb sunlight in photovoltaic devices. Due to the toxicity of lead, analogous lead-free superstructures such as the double perovskite Cs2AgBiBr6 have been investigated and shown to have similar properties. In this work, we use density functional theory (DFT) and chemical intuition to explore the energetic stability and electronic properties (particularly band gap, which correlates strongly with solar energy conversion efficiency) of a variety of lead-free and lead-containing double perovskites with the general formula A2B’BX6. Our main goals are to qualitatively understand what makes a double perovskite compound more stable than other competing structures, and to predict combinations of elements that form potentially stable and high-performing new compounds.
Document Type
Event
Start Date
May 2022
End Date
May 2022
Location
Carver Gym (Bellingham, Wash.)
Department
CSE - Chemistry
Genre/Form
student projects; posters
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
Density functional theory analysis of halide double perovskite superstructures for solar energy conversion
Carver Gym (Bellingham, Wash.)
In the past decade, a class of ABX3 lead-halide perovskite compounds (e.g., CH3NH3PbI3) have been extensively studied for their ability to absorb sunlight in photovoltaic devices. Due to the toxicity of lead, analogous lead-free superstructures such as the double perovskite Cs2AgBiBr6 have been investigated and shown to have similar properties. In this work, we use density functional theory (DFT) and chemical intuition to explore the energetic stability and electronic properties (particularly band gap, which correlates strongly with solar energy conversion efficiency) of a variety of lead-free and lead-containing double perovskites with the general formula A2B’BX6. Our main goals are to qualitatively understand what makes a double perovskite compound more stable than other competing structures, and to predict combinations of elements that form potentially stable and high-performing new compounds.