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Jeffrey C. Grossman and Senthil Todadri. Tomasik, Michelle Ruth Massachusetts Institute of Technology. Department of Physics. Massachusetts Institute of Technology. Department of Physics 2015-10-14T15:03:22Z 2015-10-14T15:03:22Z 2015 2015 http://hdl.handle.net/1721.1/99287 922886248 Thesis: Ph. D., Massachusetts Institute of Technology, Department of Physics, 2015. Cataloged from PDF version of thesis. Includes bibliographical references (pages 115-124). Our work was inspired by the need to improve the efficiency of new types of solar cells. We mainly focus on metal-semiconductor interfaces. In the CdSe study, we find that not all surface states serve to pin the Fermi energy. In our organic-metal work, we explore the complexity and challenges of modeling these systems. For example, we confirm that aromatic compounds indeed have stronger interactions with metal surfaces, but this may lead to the geometry changing as a result of the interaction. We also find that molecules that are not rigid are strongly affected by their neighboring molecules. Surface roughness will have an effect on molecules that more strongly bind to metal surfaces. This study of interfaces relates to one part of the picture of efficiency, but we also look at trying to go beyond the Shockley-Quiesser limit. We explore the idea of combining a direct and indirect bandgap in a single material but find that, in quasi-equilibrium, this does no better than just the direct gap material. This thesis hopes to extend our understanding of metal-semiconductor interface behavior and lead to improvements in photovoltaic efficiency in the future. by Michelle Ruth Tomasik. Ph.D. 124 pages eng Massachusetts Institute of Technology M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission. http://dspace.mit.edu/handle/1721.1/7582 Physics. Theoretical investigation of energy alignment at metal/semiconductor interfaces for solar photovoltaic applications Thesis application/pdf false Publication unknown unknown <Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="af492a73-90ea-494a-a116-10c6fe69c026"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Theoretical investigation of energy alignment at metal/semiconductor interfaces for solar photovoltaic applications</Title> <PublishedIn> <Publication> </Publication> </PublishedIn> <PublicationDate>2015</PublicationDate> <Authors> <Author> <DisplayName>Tomasik, Michelle Ruth</DisplayName> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Massachusetts Institute of Technology</DisplayName> <OrgUnit /> </Publisher> </Publishers> <License>http://dspace.mit.edu/handle/1721.1/7582</License> <Keyword>Physics.</Keyword> <Abstract>Our work was inspired by the need to improve the efficiency of new types of solar cells. We mainly focus on metal-semiconductor interfaces. In the CdSe study, we find that not all surface states serve to pin the Fermi energy. In our organic-metal work, we explore the complexity and challenges of modeling these systems. For example, we confirm that aromatic compounds indeed have stronger interactions with metal surfaces, but this may lead to the geometry changing as a result of the interaction. We also find that molecules that are not rigid are strongly affected by their neighboring molecules. Surface roughness will have an effect on molecules that more strongly bind to metal surfaces. This study of interfaces relates to one part of the picture of efficiency, but we also look at trying to go beyond the Shockley-Quiesser limit. We explore the idea of combining a direct and indirect bandgap in a single material but find that, in quasi-equilibrium, this does no better than just the direct gap material. This thesis hopes to extend our understanding of metal-semiconductor interface behavior and lead to improvements in photovoltaic efficiency in the future.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication>