Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells

Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells

Bibliographic Details
Main Author: Amlani, Parin Divya
Language:English
Published: Wright State University / OhioLINK 2017
Subjects:
Mechanical Engineering
mechanical engineering
hybrid perovskite
solar cells
photovoltaic
Online Access:http://rave.ohiolink.edu/etdc/view?acc_num=wright1513855375235467
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spelling ndltd-OhioLink-oai-etd.ohiolink.edu-wright15138553752354672021-08-03T07:05:08Z Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells Amlani, Parin Divya Mechanical Engineering mechanical engineering hybrid perovskite solar cells photovoltaic Hybrid perovskite photovoltaic materials are currently the most promising functional materials for solar cell applications with efficiency reaching to those of more conventional materials such as silicon. Using self-assembled monolayers between photovoltaic materials and electrodes is a method for improving the stability and functionality. Recent experiments have shown that using 4-mercaptobenzoic acid and pentafluorobenzenethiol monolayers bridging lead iodide hybrid perovskite photovoltaic materials and electrodes result in improved stability and efficiency. The details of monolayer assembly, molecular adsorption configuration, and resulting modification of electronic properties are important characteristics related to solar cell performance. These characteristics can be obtained through accurate computer stimulations. Here we use ab initio computer stimulations to model adsorption characteristics of this monolayers. First we determine the structure of bulk and reconstructed surfaces of hybrid perovskite. Next we use several initial adsorption configurations to optimize the molecules attachments to reconstructed surfaces and find the most stable geometries. These are than used to determine electronic properties including charge accumulation, Electrostatic potential, and density of states at different interfaces. The effects of different monolayers and different hybrid perovskite surfaces on interfacial electronic properties are compared and discussed. 2017 English text Wright State University / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=wright1513855375235467 http://rave.ohiolink.edu/etdc/view?acc_num=wright1513855375235467 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.
collection NDLTD
language English
sources NDLTD
topic Mechanical Engineering
mechanical engineering
hybrid perovskite
solar cells
photovoltaic
spellingShingle Mechanical Engineering
mechanical engineering
hybrid perovskite
solar cells
photovoltaic
Amlani, Parin Divya
Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
author Amlani, Parin Divya
author_facet Amlani, Parin Divya
author_sort Amlani, Parin Divya
title Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
title_short Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
title_full Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
title_fullStr Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
title_full_unstemmed Configuration and Electronic Properties of the Interface between Lead Iodide Hybrid Perovskite and Self-assembled Monolayers in Solar Cells
title_sort configuration and electronic properties of the interface between lead iodide hybrid perovskite and self-assembled monolayers in solar cells
publisher Wright State University / OhioLINK
publishDate 2017
url http://rave.ohiolink.edu/etdc/view?acc_num=wright1513855375235467
work_keys_str_mv AT amlaniparindivya configurationandelectronicpropertiesoftheinterfacebetweenleadiodidehybridperovskiteandselfassembledmonolayersinsolarcells
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