Thesis/Dissertation Acceptance
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Graduate School ETD Form 9 (Revised 12/07) PURDUE UNIVERSITY GRADUATE SCHOOL Thesis/Dissertation Acceptance This is to certify that the thesis/dissertation prepared By Neophytos Neophytou Entitled Quantum and Atomistic Effects in Nanoelectronic Transport Devices For the degree of Doctor of Philosophy Is approved by the final examining committee: M. S. Lundstrom Chair G. Klimeck A. Sameh M. Alam To the best of my knowledge and as understood by the student in the Research Integrity and Copyright Disclaimer (Graduate School Form 20), this thesis/dissertation adheres to the provisions of Purdue University’s “Policy on Integrity in Research” and the use of copyrighted material. Approved by Major Professor(s): ____________________________________M. S. Lundstrom ____________________________________ Approved by: M. R. Melloch 5/28/08 Head of the Graduate Program Date Graduate School Form 20 (Revised 10/07) PURDUE UNIVERSITY GRADUATE SCHOOL Research Integrity and Copyright Disclaimer Title of Thesis/Dissertation: Quantum and Atomistic Effects in Nanoelectronic Transport Devices For the degree of ________________________________________________________________ Doctor of Philosophy I certify that in the preparation of this thesis, I have observed the provisions of Purdue University Executive Memorandum No. C-22, September 6, 1991, Policy on Integrity in Research.* Further, I certify that this work is free of plagiarism and all materials appearing in this thesis/dissertation have been properly quoted and attributed. I certify that all copyrighted material incorporated into this thesis/dissertation is in compliance with the United States’ copyright law and that I have received written permission from the copyright owners for my use of their work, which is beyond the scope of the law. I agree to indemnify and save harmless Purdue University from any and all claims that may be asserted or that may arise from any copyright violation. ________________________________Neophytos Neophytou Signature of Candidate 5/28/08 ________________________________ Date *Located at http://www.purdue.edu/policies/pages/teach_res_outreach/c_22.html QUANTUM AND ATOMISTIC EFFECTS IN NANOELECTRONIC TRANSPORT DEVICES A Dissertation Submitted to the Faculty of Purdue University by Neophytos Neophytou In Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy December 2008 Purdue University West Lafayette, Indiana ii To my family .... iii ACKNOWLEGEMENTS I am thankful that during my PhD years I was given the opportunity to collaborate and learn from many people from various backgrounds. This for me was a remarkable experience and fun. I would like to express my deep gratitude and appreciation to my advisor, Prof. Mark Lundstrom, who supervised my work. Prof. Lundstrom’s vision and approach towards research, directed towards “doinG what is important and will provide help to the scientific community,” helped me understand how to acquire and use my problem solving skills and attitude. His guidance, through strict professionalism as well as care towards his students, is really admirable, and constitutes true mentoring lessons, beyong the scientific aspect. I would also like to express my Great thankfulness to my co-advisor, Prof. Gerhard Klimeck for his guidance and all the knowledGe I Gained from him. The knowledGe about atomistic simulations as well as about many other new approaches and areas of research that he provided, showed me how broad the science field is. His attitude and persistence towards “getting the project done, and as good as it can get,” as well as his care for his students, is another biG plus for me all these years. I would also like to thank Prof. Ashraful Alam and Prof. Ahmed Sameh, for serving on my advisory committee. Special thanks goes to Dr. Diego Kienle for his endless kindness and patience towards explaining various physics related issues, and providing guidance especially in the early period of my work. His attitude towards research and learning, and his persistence is a great lesson that I got from him. iv I would like to thank Prof. Eric Polizzi for his help in the development of the three-dimensional atomistic simulator for nanotube transistors (CNTFET). I would also like to thank Prof. Shaikh Ahmed for his patience towards the work on the CNTFET simulator deployment. The discussions with him were so beneficial to me in academic and non-academic areas. Thanks go to Dr. Titash Rakshit, Dr. Mark Stettler and Martin Giles for providinG me the opportunity to intern at INTEL Corporation twice and initiate my work on III-V HEMTs. I would like to thank Prof. Supriyo Datta for all the learning I got about the NEGF formalism through his class, Prof. M.P. Anantram for the collaboration in the CNT defect work, and Prof. Gengchiau Liang and Dr. Dmitri Nikonov for the collaboration on the graphene nano-ribbon (GNR) work. I would like to thank my colleagues and labmates for their friendship and fruitful discussions all these years. Thanks goes to Prof. Jing Guo for the initial MATLAB carbon naotube scripts, Dr. Jing Wang, Dr. Anisur Rahman and Dr. Mathieu Luisier for the initial tiGht-bindinG scripts. I would also like to thank Dr. Sayed Hassan, Siyuranga Koswatta, Yang Liu, Kurtis Cantley, Himadri Pal, Raseong Kim, Yunfei Gao, Changwook Jeong, Tony Low, Nick Vargo, Abhijeet Paul, Lutfe Siddiqui, Sayeef Salahuddin, Ninad Pimparkar, Bhaskaran Muralidharan, Neerav Kharche, and all the others in EE350. I feel lucky and Grateful for meetinG these people from whom I learnt so many things. Thanks to Cheryl Haines for her help on travel/meeting arrangements. Thanks goes to the NSF funded Network for Computational Nanotechnology (NCN) center for the computational resources. Finally, I would like to thank my family who stood by me during the whole period of my studies. Special thanks to !"#$$% for her support, patience, and understanding through my entire graduate studies. v TABLE OF CONTENTS Page LIST OF FIGURES ........................................................................................................ viii ABSTRACT ..................................................................................................................... xii 1. INTRODUCTION .........................................................................................................1 1.1. Background......................................................................................................1 1.1.1. 3D device geometry ..........................................................................2 1.1.2. Quantum mechanical effects.............................................................3 1.1.3. Atomistic modeling...........................................................................4 1.2. Summary and contributions .............................................................................6 1.3. Outline of the dissertation................................................................................7 2. QUANTUM SIMULATION OF 3D CNTFET DEVICES - THE EFFECT OF ATOMISTIC DEFECTS IN TRANSPORT PROPERTIES OF 1D CHANNELS .................................................................................................................10 2.1. Introduction....................................................................................................10 2.2. 1D CNT electronic features: Density of states (DOS(E)) and transmission coefficient (T(E)) .....................................................................12 2.3. The effect of atomistic defects on the transport properties of CNTFETs......................................................................................................12 2.3.1. The effect of a vacancy defect ........................................................14 2.3.2. The effect of a negatively charged impurity defect ........................15 2.3.3. The effect of a positively charged impurity defect .........................18 2.3.4. Vacancy defects in metallic CNT channels ....................................18 2.4. Dangling bond defects in ultra scaled cross section nanowires.....................24 2.5. Summary........................................................................................................25 3. SIMULATIONS OF BALLISTIC TRANSPORT IN NANOWIRE TRANSISTORS: A SELF-CONSISTENT ATOMISTIC MODEL ............................26 3.1. Introduction....................................................................................................26 3.2. The empirical nearest-neighbor (NN) sp3d5s* tight-binding (TB) model...............................................................................26 3.3. The simulation scheme ..................................................................................28 3.4. Electronic structure of Si nanowires under bias ............................................32 3.5. sp3d5 s* TB vs. effective mass approximation (EMA) for nanowires ...........35 3.6. Summary........................................................................................................41 vi Page 4. BANDSTRUCTURE EFFECTS IN SILICON NANOWIRE ELECTRON TRANSPORT .........................................................................................43 4.1. Effect of potential variations on the NW dispersion and charge distribution .........................................................................................43 4.2. Device performance comparison of NWs in different orientations...48 4.3. Quantization influence on valley splitting and mass variation ..........53 4.4. Understanding