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Theoretical Studies of Diamond for Electronic Applications Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1370 Theoretical Studies of Diamond for Electronic Applications SHUAINAN ZHAO ACTA UNIVERSITATIS UPSALIENSIS ISSN 1651-6214 ISBN 978-91-554-9565-7 UPPSALA urn:nbn:se:uu:diva-283409 2016 Dissertation presented at Uppsala University to be publicly examined in Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, Friday, 3 June 2016 at 09:15 for the degree of Doctor of Philosophy. The examination will be conducted in English. Faculty examiner: Gueorgui Gueorguiev (Linköping University, Department of Material Physics). Abstract Zhao, S. 2016. Theoretical Studies of Diamond for Electronic Applications. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1370. 63 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-554-9565-7. Diamond has since many years been applied in electronic fields due to its extraordinary properties. Substitutional dopants and surface functionalization have also been introduced in order to improve the electrochemical properties. However, the basic mechanism at an atomic level, regarding the effects of dopants and terminations, is still under debate. In addition, theoretical modelling has during the last decades been widely used for the interpretation of experimental results, prediction of material properties, and for the guidance of future materials. Therefore, the purpose of this research project has been to theoretically investigate the influence of dopants and adsorbates on electronic and geometrical structures by using density functional theory (DFT) under periodic boundary conditions. Both the global and local effects of dopants (boron and phosphorous) and terminations have been studied. The models have included H-, OH-, F-, Oontop-, Obridge- and NH2-terminations on the diamond surfaces. For all terminating species studied, both boron and phosphorous have been found to show a local impact, instead of a global one, on diamond structural geometry and electronic properties. Therefore, the terminating species only affect the DOS of the surface carbon layers. In addition, Oontop-terminated (111) diamond surfaces present reactive surface properties and display metallic conductivity. Moreover, the conductivity of the diamond surface can be dramatically increased by the introduction of a phosphorous dopant in the lattice. The work function of a diamond surface has also been found to be influenced to a large extent by the various adsorbates and the dopant levels. Diamond can also be used as a promising substrate for an epitaxial graphene adlayer. The effects of dopants and terminations on the graphene and diamond (111) interfacial systems have been investigated theoretically in great detail. The interfacial interaction is of the Van der Waal type with an interfacial distance around 3 Å. The interactions between graphene and a terminated diamond substrate were found to be relatively weaker than those for a non- terminated diamond substrate (even with dopants). For all interface systems between graphene and diamond, a diamond-supported graphene adlayer without induced defects can still keep its intrinsic high carrier mobility. A minor charge transfer was observed to take place from the graphene adlayer to a non-terminated diamond substrate (with or without dopants) and to Oontop-, OH- or Obridge-terminated diamond substrates. However, for the situation with an H-terminated diamond surface, the electron transfer took place from the diamond surface to graphene. On the contrary, an interfacial system with a non-terminated diamond surface offers a more pronounced charge transfer than that of the terminated diamond substrates. A small finite band gap at the Dirac point was also observed for the Oontop-terminated diamond-supporting graphene adlayer. Keywords: Diamond, Surface functionalization, Electronic structure, graphene, dopant Shuainan Zhao, , Department of Chemistry - Ångström, Inorganic Chemistry, Box 538, Uppsala University, SE-751 21 Uppsala, Sweden. © Shuainan Zhao 2016 ISSN 1651-6214 ISBN 978-91-554-9565-7 urn:nbn:se:uu:diva-283409 (http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-283409) To my family List of Papers This thesis is based on the following papers, which are referred to in the text by their Roman numerals. I Zhao, S., Larsson, K. (2014) A Theoretical Study of the Energetic Stability and Geometry of Terminated and B-doped Diamond (111) Surfaces. The Journal of Physical Chemistry C, (2014) 118:1944–1957. II Zhao, S., Larsson, K. (2016) A Theoretical Study of the Energetic Stability and Electronic Structure of Terminated and P-doped Diamond (100)-2x1 Reconstructed Surfaces. Submitted III Zhao, S., Larsson, K. (2016) First principle study of the attach- ment of graphene onto non-doped and doped diamond (111). Di- amond and Related Materials, (2016) 66: 52-60. IV Zhao, S., Larsson, K. (2016) A Theoretical Study of the Attach- ment of Graphene onto Different Terminated Diamond (111). In Manuscript Reprints were made with permission from the respective publishers. My contribution to the include papers I. I contributed to the design of the work, and performed all calcula- tion work and wrote the manuscript. II. I contributed to the design of the work, and performed all calcula- tion work and wrote the manuscript. III. I contributed to the design of the work, and performed all calcula- tion work and wrote the manuscript. IV. I contributed to the design of the work, and performed all calcula- tion work and wrote the manuscript. Abbreviations 2D Two-dimensional CBM Conduction Band Minimum COOH Carboxyl (Cdiamond-O-OH) group CVD Chemical Vapor Deposition DFT Density Functional Theory DNP Double Numeric basis set with Polarization Functions FF Fukui Function GGA Generalized Gradient Approximation HF Hartree-Fock HOMO Highest Occupied Molecular Orbital HPHT High Pressure High Temperature KS Kohn-Sham LCAO Linear Combination of Atomic Orbitals LDA Local Density Approximation LUMO Lowest Unoccupied Molecular Orbital NEA Negative Electron Affinity NH2 Amine (Cdiamond-NH2) group Obridge Cyclic Ether (Cdiamond-O-Cdiamond) group OBS Ortmann-Bechstedt-Schmidt Oontop Carboxyl (Cdiamond=O) group PBE Perdew, Burke and Ernzerhof pDOS Partial Density of States PW91 Perdew and Wang TS-vdW Tkatchenko-Scheffler Van der Waals VBM Valence Band Maximum VdW Van der Waals Contents 1.Introduction ..................................................................................... 11 1.1 Structure of diamond .......................................................................... 11 1.2 Properties and applications ................................................................. 12 1.2.1 Basic properties ........................................................................... 12 1.2.2. Large band gap ........................................................................... 13 1.2.3 Electronic properties .................................................................... 13 1.3 Preparation of diamond ....................................................................... 13 1.3.1 HPHT ........................................................................................... 14 1.3.2. CVD diamond ............................................................................. 14 1.4 Surface passivation ............................................................................. 15 1.5 Dopants ............................................................................................... 18 1.5.1 Boron ........................................................................................... 18 1.5.2 Nitrogen ....................................................................................... 18 1.5.3 Phosphorous ................................................................................ 19 1.6 Aims .................................................................................................... 20 2. Theoretical background .................................................................. 22 2.1 The Schrödinger equation ................................................................... 22 2.2 Born-Oppenheimer approximation ..................................................... 23 2.3 Density functional theory .................................................................... 24 2.3.1 The Hohenberg-Kohn theorems .................................................. 24 2.3.2 Kohn-Sham equations ................................................................. 24 2.4 Exchange-correlation functional ......................................................... 25 2.4.1 The local density approximation (LDA) ..................................... 25 2.4.2 The generalized gradient approximation (GGA) ......................... 26 2.5 Supercell approach .............................................................................. 26 2.6 Plane wave basis sets .......................................................................... 26 2.7 Pseudopotential description ................................................................ 27 2.8 Self-consistent electronic minimization .............................................. 28 2.9 TS-vdW description ............................................................................ 29 2.10 Mulliken population analysis ............................................................ 30 2.11 Fukui functions ................................................................................. 30 3. Effects of dopants and surface adsorbates
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