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Towards Fundamental Understanding of Thermoelectric Properties in Novel Materials Using First Principles Simulations Artem R University of South Florida Scholar Commons Graduate Theses and Dissertations Graduate School June 2018 Towards Fundamental Understanding of Thermoelectric Properties in Novel Materials Using First Principles Simulations Artem R. Khabibullin University of South Florida, [email protected] Follow this and additional works at: https://scholarcommons.usf.edu/etd Part of the Condensed Matter Physics Commons, and the Other Education Commons Scholar Commons Citation Khabibullin, Artem R., "Towards Fundamental Understanding of Thermoelectric Properties in Novel Materials Using First Principles Simulations" (2018). Graduate Theses and Dissertations. https://scholarcommons.usf.edu/etd/7688 This Dissertation is brought to you for free and open access by the Graduate School at Scholar Commons. It has been accepted for inclusion in Graduate Theses and Dissertations by an authorized administrator of Scholar Commons. For more information, please contact [email protected]. Towards Fundamental Understanding of Thermoelectric Properties in Novel Materials Using First Principles Simulations by Artem R. Khabibullin A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Applied Physics Department of Physics College of Art and Science University of South Florida Major Professor: Lilia M. Woods, Ph.D. George S. Nolas, Ph.D. Ivan I. Oleynik, Ph.D. Venkat R. Bhethanabotla, Ph.D. Date of Approval: June 20, 2018 Keywords: bournonites, chalcogenides, clathrates, first principles simulations, thermal conductivity, thermoelectricity Copyright © 2018, Artem R. Khabibullin 2018 DEDICATION “Smile more, gentlemen! Serious face doesn't imply intellect: the most stupid things in the world are done with this very face...” Baron Münchhausen To my parents, who always wait and love... ACKNOWLEDGMENTS Growing in personality and establishing a balanced attitude to life does not only include the years spent on reading and learning, but also strongly depends on the people who are nearby. I would like to express my gratitude to those people who influenced my life and still do it. First of all, I would like to thank my advisor, Prof. Lilia M. Woods for a great scientific school. I am very grateful for her supportive and attentive attitude during my first years in USF as an international student. Moreover, her diligence and persistence in pursuing success in research became a good model to follow. Thanks to her help and our countless discussions my skills as an independent researcher evolved significantly. Second of all, I would like to thank Prof. George S. Nolas for a great collaboration that resulted in several research projects where computational methods engage with experimental observations. I express my gratitude to Prof. Ivan I. Oleynik and Prof. Venkat R. Bhethanabotla for being the committee members and their helpful questions and comments during preparation of this thesis. I also would like to thank Prof. Inna Ponomareva for her helpful and most practical course in Computational Physics. Prof. Casey W. Miller for the experience I got during his course in Measurement & Instrumentation. The USF Research Computing center and personally, Mr. Anthony J. Green, for his support and careful assistance with my research projects. Dr. David L. Morse for his contribution and support in our collaborative project dedicated to cancer related problems. Prof. Sergey Lisenkov and Dr. Tatiana Miti for their support in my teaching duties. Dr. Mikalai M. Budzevich for his help and support at different stages of my student time. Troy Stedman for his very kind help and helpful discussions during our graduate courses. The staff personnel from the Physics Department, Daisy Matos, Jimmy Suarez and Miguel Nieves for their help in taking care of all of my paperwork I am grateful to Prof. Nail R. Khusnutdinov for his mentoring and support. I also would like thank Prof. Nail G. Migranov for involving me in the world of science during my undergrad time. Lastly, my very warm and deep gratitude goes over the ocean, to my parents and sister, who are always in my thoughts and heart. I am very grateful to my wife, for her patience, support and warmth. Financial support from the US National Science Foundation under Grant No. DMR-1400957 is acknowledged. TABLE OF CONTENT Acknowledgments .................................................................................................................................. iii List of Tables ......................................................................................................................................... iv List of Figures ......................................................................................................................................... v Abstract ................................................................................................................................................ viii 1 Introduction ................................................................................................................................... 10 1.1 Transport theory of thermoelectricity................................................................................... 10 1.2 Efficiency of thermoelectrics ............................................................................................... 16 1.3 Lattice thermal conductivity ................................................................................................ 19 1.4 Types of materials suitable for TE applications .................................................................... 21 2 Motivation ..................................................................................................................................... 26 3 Methodology ................................................................................................................................. 29 3.1 Basics of Density Functional Theory ................................................................................... 29 3.1.1 Hartree-Fock method ........................................................................................... 29 3.1.2 Thomas-Fermi theory........................................................................................... 31 3.1.3 Kohn-Hohenberg Theory ..................................................................................... 32 3.1.4 Exchange-correlation energy ................................................................................ 35 3.1.5 DFT+U theory ..................................................................................................... 39 3.2 PAW method ...................................................................................................................... 39 3.3 Spin-Orbit Interaction ......................................................................................................... 40 3.4 Van der Waals interactions .................................................................................................. 41 3.4.1 Interatomic correction method.............................................................................. 42 3.4.2 Van der Waals Density Functional ....................................................................... 43 i 3.5 Structural properties ............................................................................................................ 44 3.6 Electronic structure properties ............................................................................................. 45 3.7 Phonon structural properties ................................................................................................ 48 4 Bi-Sb alloys ................................................................................................................................... 52 4.1 Atomic structure properties ................................................................................................. 54 4.2 Electronic structure properties ............................................................................................. 57 4.3 Summary ............................................................................................................................ 62 5 Bournonite PbCuSbS3 .................................................................................................................... 63 5.1 Crystal structure .................................................................................................................. 65 5.2 Electronic structure ............................................................................................................. 67 5.3 Electron Localization and Chemical Bonding ...................................................................... 68 5.4 Lone-Pair Electrons and Their Role in Thermal Conductivity .............................................. 71 5.5 Summary ............................................................................................................................ 73 6 Doped bournonites ......................................................................................................................... 74 6.1 Crystal structure .................................................................................................................. 74 6.2 Electronic Structure ............................................................................................................. 77 6.3 Electron Localization and Charge Transfer .......................................................................... 78
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