DOCSLIB.ORG

Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text

Load more

biosensors Article Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases Hikmet Hakan Gürel 1,* and Bahadır Salmankurt 1,2,3 1 Information Systems Engineering Department, Technology Faculty, Umuttepe Campus, Kocaeli University, Kocaeli 41001, Turkey; [email protected] 2 Department of Physics, Art and Science Faculty, Esentepe Campus, Sakarya University, Sakarya 54187, Turkey 3 Remote Education Center, Sakarya University of Applied Sciences, Sakarya 54187, Turkey * Correspondence: [email protected] Abstract: Over the last decade, we have been witnessing the rise of two-dimensional (2D) materials. Several 2D materials with outstanding properties have been theoretically predicted and experimen- tally synthesized. 2D materials are good candidates for sensing and detecting various biomolecules because of their extraordinary properties, such as a high surface-to-volume ratio. Silicene and ger- manene are the monolayer honeycomb structures of silicon and germanium, respectively. Quantum simulations have been very effective in understanding the interaction mechanism of 2D materials and biomolecules and may play an important role in the development of effective and reliable biosensors. This article focuses on understanding the interaction of DNA/RNA nucleobases with silicene and germanane monolayers and obtaining the possibility of using silicene and germanane monolayers as a biosensor for DNA/RNA nucleobases’ sequencing using the first principle of Density Functional Theory (DFT) calculations with van der Waals (vdW) correction and nonequilibrium Green’s function method. Guanine (G), Cytosine (C), Adenine (A), Thymine (T), and Uracil (U) were examined as the analytes. The strength of adsorption between the DNA/RNA nucleobases and silicene and germanane is G > C > A > T > U. Moreover, our recent work on the investigation of Au- and Li-decorated silicene and germanane for detection of DNA/RNA nucleobases is presented. Citation: Gürel, H.H.; Salmankurt, B. Our results show that it is possible to get remarkable changes in transmittance due to the adsorption Quantum Simulation of the Silicene of nucleobases, especially for G, A, and C. These results indicate that silicene and germanene are and Germanene for Sensing and both good candidates for the applications in fast sequencing devices for DNA/RNA nucleobases. Sequencing of DNA/RNA Additionally, our present results have the potential to give insight into experimental studies and can Nucleobases. Biosensors 2021, 11, 59. be valuable for advancements in biosensing and nanobiotechnology. https://doi.org/10.3390/bios11030059 Received: 30 December 2020 Keywords: 2D material; silicene; germanene; DNA/RNA nucleobases; DFT; biosensor Accepted: 19 February 2021 Published: 24 February 2021 Publisher’s Note: MDPI stays neutral 1. Introduction with regard to jurisdictional claims in Experimental synthesis of two-dimensional (2D) graphene [1] has led to the discovery published maps and institutional affil- of new 2D materials such as silicene [2], germanene [3], h-BN [4], MoS2 [5], stanine [6], iations. and so forth. It is possible to form interfaces between 2D inorganic monolayers and biomolecules. These interfaces lead us to the discovery of several biomedical applications such as biosensors and smart drugs [7–10]. Advancements in nanotechnology allow us to detect the nanoscale events at the level of a single molecule by using 2D sensing platforms. Copyright: © 2021 by the authors. DNA/RNA consists of molecules called nucleotides. Each nucleotide has a nitrogen base, Licensee MDPI, Basel, Switzerland. a sugar group, and a phosphate group. The five types of nitrogen bases are Adenine (A), This article is an open access article Guanine (G), Cytosine (C), Thymine (T), and Uracil (U). The properties of genetic codes are distributed under the terms and determined by the order of the nucleobases. Sensing and sequencing of DNA/RNA nucle- conditions of the Creative Commons obases are important in disease diagnosis, forensic science, and genomics [11]. Because Attribution (CC BY) license (https:// of the extraordinary physical, mechanical, chemical, and tunable electronic properties, creativecommons.org/licenses/by/ 2D materials have started to be preferred in the sensing of nucleobases. For instance, 4.0/). Biosensors 2021, 11, 59. https://doi.org/10.3390/bios11030059 https://www.mdpi.com/journal/biosensors Biosensors 2021, 11, 59 2 of 14 Biosensors 2021, 11, 59 2 of 13 properties, 2D materials have started to be preferred in the sensing of nucleobases. For instance, graphene, silicene, germanene, monolayer transition‐metal dichalcogenides, graphene,MXenes, silicene,h‐BN, and germanene, phosphorene monolayer are used transition-metal for the detection dichalcogenides, of DNA/RNA MXenes, nucleobases h- BN,and and amino phosphorene acids [12–29]. are used for the detection of DNA/RNA nucleobases and amino acidsOver [12–29 the]. recent years, graphene counterparts such as silicene and germanene have gainedOver valuable the recent attention years, graphene in the scientific counterparts community. such as silicene Silicene and was germanene successfully have grown gained valuable attention in the scientific community. Silicene was successfully grown experimentally on Ag [2,30–32], Ir [33], and ZrB2 [34] substrate and germanene were also experimentally on Ag [2,30–32], Ir [33], and ZrB [34] substrate and germanene were also grown on the Pt (111) surface [35]. Although2 silicene and germanene stand out with their grown on the Pt (111) surface [35]. Although silicene and germanene stand out with their propertiesproperties similar similar to graphene,to graphene, they arethey different are different from graphene from graphene in terms of in their terms structural of their struc‐ properties.tural properties. They have They a buckled have a honeycombbuckled honeycomb crystal geometry crystal (see geometry Figure1b,c), (see which Figure 1b,c), provideswhich provides for sp3 bonding. for sp3 bonding. Because of Because their crystal of their structure, crystal interaction structure, ofinteraction molecules of and molecules atomsand atoms with silicene with silicene and germanane and germanane monolayers monolayers is stronger than is stronger with graphene. than with This graphene. makes This themmakes potential them potential candidates candidates for the applications for the applications of sensing devices. of sensing devices. FigureFigure 1. 1.( a()a Favorable) Favorable adsorption adsorption sites: sites: hollow, hollow, top, bridge, top, bridge, and valley and forvalley silicene for silicene and germanene. and ger‐ Buckledmanene. structure Buckled of structure (b) silicene of ( andb) silicene (c) germanene. and (c) germanene. Buckling and Buckling Si-Si and and Ge-Ge Si‐ distancesSi and Ge are‐Ge dis‐ presented.tances are ( dpresented.) High-symmetry (d) High points‐symmetry of silicene points and germanene. of silicene Bandand germanene. structure of bareBand (e )structure silicene of bare and(e) silicene (f) germanene. and (f) germanene. DespiteDespite the the importance importance of theof the interactions interactions of 2D of materials 2D materials with biomolecules, with biomolecules, there there are still limited studies with silicene and germanene. A covalent bonding mechanism are still limited studies with silicene and germanene. A covalent bonding mechanism be‐ between DNA/RNA nucleobases with silicene and germanene is absent in similar previous studies.tween DNA/RNA Quantum simulations nucleobases have with been silicene very effective and germanene in understanding is absent the in interaction similar previous mechanismstudies. Quantum of 2D materials simulations and biomoleculeshave been very and effective may play in an understanding important role the in the interaction developmentmechanism of of 2D effective materials and reliable and biomolecules biosensors. With and themay increase play an and important widespread role use in the de‐ ofvelopment high-performance of effective computing and reliable resources, biosensors. it has become With the clear increase how powerful and widespread the first use of principlehigh‐performance of the Density computing Functional resources, Theory (DFT)it has isbecome in modeling clear how such systems.powerful Metal- the first prin‐ dopedciple of monolayers the Density have Functional better binding Theory capabilities (DFT) is compared in modeling to pristine such monolayers systems. Metal [17]. ‐doped Goldmonolayers atoms have have some better advantages binding over capabilities other metal compared atoms. The to color pristine of gold monolayers nanoparticles [17]. Gold depends on their shape and size; they are highly preferred in nanomedicine. atoms have some advantages over other metal atoms. The color of gold nanoparticles de‐ In this work, we have calculated the binding of DNA/RNA nucleobases (NB) with pristinepends on silicene/germanene their shape and size; and Au- they and are Li-decorated highly preferred silicene/germanene in nanomedicine. by using the quantumIn this simulations work, we technique have calculated based on the the binding Density Functionalof DNA/RNA Theory nucleobases (DFT), with (NB) with vanpristine der Waals silicene/germanene (vdW) correction and and Au electronic‐ and Li transport‐decorated properties, silicene/germanene such as changes by in using the thequantum transmittance simulations and conductance technique based produced on the by adsorptionDensity
Recommended publications
  • Silicene, Silicene Derivatives, and Their Device Applications

    Silicene, Silicene Derivatives, and Their Device Applications

    Chemical Society Reviews Silicene, silicene derivatives, and their device applications Journal: Chemical Society Reviews Manuscript ID CS-REV-04-2018-000338.R1 Article Type: Review Article Date Submitted by the Author: 27-Jun-2018 Complete List of Authors: Molle, Alessandro; CNR-IMM, unit of Agrate Brianza Grazianetti, Carlo; CNR-IMM, unit of Agrate Brianza Tao, Li; The University of Texas at Autin, Microelectronics Research Center Taneja, Deepyanti; The University of Texas at Autin, Microelectronics Research Center Alam, Md Hasibul; The University of Texas at Autin, Microelectronics Research Center Akinwande, Deji; The University of Texas at Autin, Microelectronics Research Center Page 1 of 17 PleaseChemical do not Society adjust Reviews margins Chemical Society Reviews REVIEW Silicene, silicene derivatives, and their device applications Alessandro Molle,a Carlo Grazianetti,a,† Li Tao,b,† Deepyanti Taneja,c Md. Hasibul Alam,c and Deji c,† Received 00th January 20xx, Akinwande Accepted 00th January 20xx Silicene, the ultimate scaling of silicon atomic sheet in a buckled honeycomb lattice, represents a monoelemental class of DOI: 10.1039/x0xx00000x two-dimensional (2D) materials similar to graphene but with unique potential for a host of exotic electronic properties. www.rsc.org/ Nonetheless, there is a lack of experimental studies largely due to the interplay between material degradation and process portability issues. This Review highlights state-of-the-art experimental progress and future opportunities in synthesis, characterization, stabilization, processing and experimental device example of monolayer silicene and thicker derivatives. Electrostatic characteristics of Ag-removal silicene field-effect transistor exihibits ambipolar charge transport, corroborating with theoretical predictions on Dirac Fermions and Dirac cone in band structure.
  • Silicene/Germanene on Mgx2 (X = Cl, Br, and I) for Li-Ion Battery Applications

    Silicene/Germanene on Mgx2 (X = Cl, Br, and I) for Li-Ion Battery Applications

    View metadata, citation and similar papers at core.ac.uk brought to you by CORE provided by CURVE/open Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications Zhu, J, Chroneos, A & Schwingenschlögl, U Author post-print (accepted) deposited by Coventry University’s Repository Original citation & hyperlink: Zhu, J, Chroneos, A & Schwingenschlögl, U 2016, 'Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications' Nanoscale, vol 8, pp. 7272-7277 https://dx.doi.org/10.1039/C6NR00913A DOI 10.1039/C6NR00913A ISSN 2040-3364 ESSN 2040-3372 Publisher: Royal Society of Chemistry Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders. This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it. Silicene/Germanene on MgX2 (X = Cl, Br, and I) for Li-Ion Battery Applications Jiajie Zhu1, Alexander Chroneos2;3;a and Udo Schwingenschl¨ogl1;b 1PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia 2Department of Materials, Imperial College, London SW7 2AZ, United Kingdom 3Faculty of Engineering and Computing, Coventry University, Priory Street, Coventry CV1 5FB, United Kingdom aEmail: [email protected] bEmail: [email protected] September 30, 2015 Abstract Silicene is a promising electrode material for Li-ion batteries due to a high Li capacity and low Li diffusion barrier.
  • Call for Papers | 2022 MRS Spring Meeting

    Call for Papers | 2022 MRS Spring Meeting

    Symposium CH01: Frontiers of In Situ Materials Characterization—From New Instrumentation and Method to Imaging Aided Materials Design Advancement in synchrotron X-ray techniques, microscopy and spectroscopy has extended the characterization capability to study the structure, phonon, spin, and electromagnetic field of materials with improved temporal and spatial resolution. This symposium will cover recent advances of in situ imaging techniques and highlight progress in materials design, synthesis, and engineering in catalysts and devices aided by insights gained from the state-of-the-art real-time materials characterization. This program will bring together works with an emphasis on developing and applying new methods in X-ray or electron diffraction, scanning probe microscopy, and other techniques to in situ studies of the dynamics in materials, such as the structural and chemical evolution of energy materials and catalysts, and the electronic structure of semiconductor and functional oxides. Additionally, this symposium will focus on works in designing, synthesizing new materials and optimizing materials properties by utilizing the insights on mechanisms of materials processes at different length or time scales revealed by in situ techniques. Emerging big data analysis approaches and method development presenting opportunities to aid materials design are welcomed. Discussion on experimental strategies, data analysis, and conceptual works showcasing how new in situ tools can probe exotic and critical processes in materials, such as charge and heat transfer, bonding, transport of molecule and ions, are encouraged. The symposium will identify new directions of in situ research, facilitate the application of new techniques to in situ liquid and gas phase microscopy and spectroscopy, and bridge mechanistic study with practical synthesis and engineering for materials with a broad range of applications.
  • Application of Silicene, Germanene and Stanene for Na Or Li Ion Storage: a Theoretical Investigation

    Application of Silicene, Germanene and Stanene for Na Or Li Ion Storage: a Theoretical Investigation

    Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation Bohayra Mortazavi*,1, Arezoo Dianat2, Gianaurelio Cuniberti2, Timon Rabczuk1,# 1Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany. 2Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden, Germany Abstract Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries. Keywords: Silicene; germanene; stanene; first-principles; Li ions; *Corresponding author (Bohayra Mortazavi): [email protected] Tel: +49 157 8037 8770, Fax: +49 364 358 4511 #[email protected] 1. Introduction The interest toward two-dimensional (2D) materials was raised by the great success of graphene [1–3]. Graphene is a zero-gap semiconductor that present outstanding mechanical [4] and heat conduction [5] properties, surpassing all known materials.
  • Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries

    Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries

    applied sciences Article Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries Dmitry A. Kolosov 1 and Olga E. Glukhova 1,2,* 1 Department of Physics, Saratov State University, Astrakhanskaya street 83, 410012 Saratov, Russia; [email protected] 2 Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, Trubetskaya street 8-2, 119991 Moscow, Russia * Correspondence: [email protected]; Tel.: +7-84-5251-4562 Received: 24 July 2020; Accepted: 18 August 2020; Published: 21 August 2020 Abstract: The incorporation of Si16 nanoclusters into the pores of pillared graphene on the base of single-walled carbon nanotubes (SWCNTs) significantly improved its properties as anode material of Li-ion batteries. Quantum-chemical calculation of the silicon-filled pillared graphene efficiency found (I) the optimal mass fraction of silicon (Si)providing maximum anode capacity; (II) the optimal Li: C and Li: Si ratios, when a smaller number of C and Si atoms captured more amount of Li ions; and (III) the conditions of the most energetically favorable delithiation process. For 2D-pillared graphene with a sheet spacing of 2–3 nm and SWCNTs distance of ~5 nm the best silicon concentration in pores was ~13–18 wt.%. In this case the value of achieved capacity exceeded the graphite anode one by 400%. Increasing of silicon mass fraction to 35–44% or more leads to a decrease in the anode capacity and to a risk of pillared graphene destruction. It is predicted that this study will provide useful information for the design of hybrid silicon-carbon anodes for efficient next-generation Li-ion batteries.
  • Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111)

    Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111)

    Letter pubs.acs.org/NanoLett Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111) † † † ‡ † † † † Baojie Feng, Zijing Ding, Sheng Meng, Yugui Yao, , Xiaoyue He, Peng Cheng, Lan Chen,*, † and Kehui Wu*, † Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China ‡ School of Physics, Beijing Institute of Technology, Beijing 100081, China ABSTRACT: In the search for evidence of silicene, a two- dimensional honeycomb lattice of silicon, it is important to obtain a complete picture for the evolution of Si structures on Ag(111), which is believed to be the most suitable substrate for growth of silicene so far. In this work we report the finding and evolution of several monolayer superstructures of silicon on Ag(111), depend- ing on the coverage and temperature. Combined with first- principles calculations, the detailed structures of these phases have been illuminated. These structures were found to share common building blocks of silicon rings, and they evolve from a fragment of silicene to a complete monolayer silicene and multilayer silicene. Our results elucidate how silicene forms on Ag(111) surface and provides methods to synthesize high-quality and large- scale silicene. KEYWORDS: Silicene, Ag(111), scannning tunneling microscopy, molecular beam epitaxy, first-principles calculation ith the development of the semiconductor industry of silicene and optimizing the preparation procedure for W toward a smaller scale, the rich quantum phenomena in growing high-quality silicene films, it is important to build a low-dimensional systems may lead to new concepts and complete understanding of the formation mechanism and ground-breaking applications. In the past decade graphene growth dynamics of possible silicon structures on Ag(111), has emerged as a low-dimensional system for both fundamental which is currently believed to be the best substrate for growing research and novel applications including electronic devices, silicene.
  • Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111) Jincheng Zhuang University of Wollongong, Jincheng@Uow.Edu.Au

    Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111) Jincheng Zhuang University of Wollongong, [email protected]

    University of Wollongong Research Online Australian Institute for Innovative Materials - Papers Australian Institute for Innovative Materials 2017 Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111) Jincheng Zhuang University of Wollongong, [email protected] Nan Guo Dalian University of Technology Zhi Li University of Wollongong, [email protected] Xun Xu University of Wollongong, [email protected] Jiaou Wang Chinese Academy of Sciences See next page for additional authors Publication Details Zhuang, J., Guo, N., Li, Z., Xu, X., Wang, J., Zhao, J., Dou, S. Xue. & Du, Y. (2017). Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111). ACS Nano, 11 (4), 3553-3559. Research Online is the open access institutional repository for the University of Wollongong. For further information contact the UOW Library: [email protected] Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111) Abstract Germanene, a single-atom-thick germanium nanosheet in a honeycomb lattice, was proposed to be a Dirac fermion material beyond graphene. We performed scanning tunneling microscopy and in situ Raman spectroscopy studies combined with first-principles calculations on the atomic structures and the electronic and phonon properties of germanene on Au(111). The low-buckled 1 x 1 germanene honeycomb lattice was determined to exist in an unexpected rectangular √7 x √7 superstructure. Through in situ Raman measurements, distinctive vibrational phonon modes were discovered in √7 x √7 germanene, revealing the special coupling between the Dirac fermion and lattice vibrations, namely, electron-phonon coupling (EPC). The significant enhancement of EPC is correlated with the tensile strain, which is evoked by the singular buckled structure of √7 x √7 germanene on the Au(111) substrate.
  • Material Requirements for 3D IC and Packaging

    Material Requirements for 3D IC and Packaging

    Material Requirements For 3D IC and Packaging Presented by: W. R. Bottoms Frontiers of Characterization and Metrology for Nanoelectronics Hilton Dresden April 14-16, 2015 Frontiers of Characterization & Metrology for Nanoelectronics Dresden April 2015 Industry Needs Are Changing Moore’s Law is reaching limits of the physics – Scaling can no longer support the pace of progress – Power requirement and performance no longer scale with feature size Electronics Industry Drivers have changed – Mobile wireless devices, IoT and the Cloud are driving future demand Electronics are entering every aspect of our lives – Each area has unique requirements Frontiers of Characterization & Metrology for Nanoelectronics Dresden April 2015 Moore’s Law Scaling Is Nearing Its End Global Foundries You know it’s really “the End” When scaling to the next node increases cost Frontiers of Characterization & Metrology for Nanoelectronics Dresden April 2015 Moore’s Law Scaling Is Nearing Its End Scaling Can help but it cannot be a major component of the solution to these challenges Global Foundries You know it’s really “the End” When scaling to the next node increases cost Frontiers of Characterization & Metrology for Nanoelectronics Dresden April 2015 New Technology Drivers Are Emerging Frontiers of Characterization & Metrology for Nanoelectronics Dresden April 2015 Emerging Technology Drivers There are 2 market driven trends forcing more fundamental change on the industry as they move into position as the new technology Drivers. Rise of the Internet of Things Data, logic and applications moving to the Cloud Over the next 15 years almost everything will change including the global network architecture and all the components incorporated in it or attached to it.
  • Computational Design and Characterization of Silicene Nanostructures for Electrical and Thermal Transport Applications

    Computational Design and Characterization of Silicene Nanostructures for Electrical and Thermal Transport Applications

    COMPUTATIONAL DESIGN AND CHARACTERIZATION OF SILICENE NANOSTRUCTURES FOR ELECTRICAL AND THERMAL TRANSPORT APPLICATIONS A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Engineering: Materials Science and Nanotechnology By TIM H. OSBORN M.S., Wright State University, 2010 B.S., Miami University, 2008 _______________________________________ 2014 Wright State University WRIGHT STATE UNIVERSITY THE GRADUATE SCHOOL May 15, 2014 I HEREBY RECOMMEND THAT THE DISSERTATION PREPARED UNDER MY SUPERVISION BY Tim H. Osborn ENTITLED Computational Design of Silicene Nanostructures for Electrical and Thermal Transport Applications. BE ACCEPTED IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF Doctor of Philosophy. __________________________________ Amir A. Farajian, Ph.D. Dissertation Director __________________________________ Ramana V. Grandhi, Ph.D. Director, Ph.D. in Engineering Program __________________________________ Robert E.W. Fyffe, Ph.D. Dean of The Graduate School Committee on Final Examination __________________________________ Amir A. Farajian, Ph.D. __________________________________ Khalid Lafdi, Ph.D. __________________________________ Sharmila M. Mukhopadhyay, Ph.D. __________________________________ Ajit Roy, Ph.D. __________________________________ H. Daniel Young, Ph.D. ABSTRACT Osborn, Tim H. Ph.D., Ph.D. in Engineering Program, Wright State University, 2014. Computational Design of Silicene Nanostructures for Electrical and Thermal Transport Applications. Novel silicene-based nanomaterials are designed and characterized by first principle computer simulations to assess the effects of adsorptions and defects on stability, electronic, and thermal properties. To explore quantum thermal transport in nanostructures a general purpose code based on Green’s function formalism is developed. Specifically, we explore the energetics, temperature dependent dynamics, phonon frequencies, and electronic structure associated with lithium chemisorption on silicene.
  • Exotic Forms of Low-Dimensional Epitaxial Silicon and Xenes

    Exotic Forms of Low-Dimensional Epitaxial Silicon and Xenes

    Exoc forms of low-dimensional epitaxial silicon and Xenes Guy Le Lay, Eric Salomon and Thierry Angot Aix-Marseille University, CNRS-PIIM, France Workshop on Chiral Modes in Opcs and Electronics of 2D Systems, Aussois, France, Nov. 26-28, 2018 D Epitaxial silicene archetype Kagome silicene Large area stanene structure on Ag(111)4x4 on Al(111)3x3 (3x3 nm2) on Ag(111)√3x√3 Co-workers Europe T. Angot and E. Salomon, Marseille, France Y. Sassa and coll., Uppsala, Sweden H. Sahin and F. Iyikanat, Izmir, Turkey Japan J. Yuhara and coll., Nagoya, Japan The Hunt for the Topological Qubit When a TI is coated by an s-wave superconductor (SC), the superconducng vorces are Majorana fermions—they are their own anAparAcles. Exchanging or braiding Majorana vorces, as sketched here, leads to non-abelian stasAcs. Such behavior could form the basis piece of hardware (Majorana Qubit) for topological quantum compung. Xiao-Liang Qi and Shou-Cheng Zhang, Physics Today Jan. 2010, 33 The Challenge: the Hardware QSHE « Experimental synthesis and characterizaon of 2D Topological Insulators remain a major challenge at present, offering outstanding opportuniAes for innovaon and breakthrough. » Kou et al., J. Phys. Chem. Le. 2017, 8, 1905 The way: Nanoarchitectonics, i.e., create atomically controlled ar9ficial structure by design The ar9ficial Xenes What about Si, Ge, Sn, and Pb group 14 arficial counterparts of graphene? XXXXXXXXXXXXXXXXXXXXX Graphene Flat No band gap Minute SOC Silicene Germanene Increasing Spin Orbit Coupling Stanene 82 Plumbene Pb The hardware beyond graphene First predic9on in 1994, 10 years before the isola9on of graphene! “Theorecal Possibility of Stage Corrugaon in Si and Ge Analogs of graphite” ⇒ K.
  • Recent Advances in Synthesis, Properties, and Applications of Phosphorene

    Recent Advances in Synthesis, Properties, and Applications of Phosphorene

    www.nature.com/npj2dmaterials REVIEW ARTICLE OPEN Recent advances in synthesis, properties, and applications of phosphorene Meysam Akhtar1,2, George Anderson1, Rong Zhao1, Adel Alruqi1, Joanna E. Mroczkowska3, Gamini Sumanasekera1,2 and Jacek B. Jasinski2 Since its first fabrication by exfoliation in 2014, phosphorene has been the focus of rapidly expanding research activities. The number of phosphorene publications has been increasing at a rate exceeding that of other two-dimensional materials. This tremendous level of excitement arises from the unique properties of phosphorene, including its puckered layer structure. With its widely tunable band gap, strong in-plane anisotropy, and high carrier mobility, phosphorene is at the center of numerous fundamental studies and applications spanning from electronic, optoelectronic, and spintronic devices to sensors, actuators, and thermoelectrics to energy conversion, and storage devices. Here, we review the most significant recent studies in the field of phosphorene research and technology. Our focus is on the synthesis and layer number determination, anisotropic properties, tuning of the band gap and related properties, strain engineering, and applications in electronics, thermoelectrics, and energy storage. The current needs and likely future research directions for phosphorene are also discussed. npj 2D Materials and Applications (2017) 1:5 ; doi:10.1038/s41699-017-0007-5 INTRODUCTION properties, including high carrier mobility, ultrahigh surface area, Since the discovery of graphene in 2004 (ref. 1), there has been a excellent thermal conductivity, and quantum confinement effect 9 quest for new two-dimensional (2D) materials aimed at fully have been well documented. However, the lack of band gap is a exploring new fundamental phenomena stemming from quantum serious limitation for the use of graphene in electronic devices.
  • Electronic and Structural Properties of Silicene and Graphene Layered Structures

    Electronic and Structural Properties of Silicene and Graphene Layered Structures

    Wright State University CORE Scholar Browse all Theses and Dissertations Theses and Dissertations 2012 Electronic and Structural Properties of Silicene and Graphene Layered Structures Patrick B. Benasutti Wright State University Follow this and additional works at: https://corescholar.libraries.wright.edu/etd_all Part of the Physics Commons Repository Citation Benasutti, Patrick B., "Electronic and Structural Properties of Silicene and Graphene Layered Structures" (2012). Browse all Theses and Dissertations. 1339. https://corescholar.libraries.wright.edu/etd_all/1339 This Thesis is brought to you for free and open access by the Theses and Dissertations at CORE Scholar. It has been accepted for inclusion in Browse all Theses and Dissertations by an authorized administrator of CORE Scholar. For more information, please contact [email protected]. Electronic and Structural Properties of Silicene and Graphene Layered Structures A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science by Patrick B. Benasutti B.S.C.E. and B.S., Case Western Reserve and Wheeling Jesuit, 2009 2012 Wright State University Wright State University SCHOOL OF GRADUATE STUDIES August 31, 2012 I HEREBY RECOMMEND THAT THE THESIS PREPARED UNDER MY SUPERVI- SION BY Patrick B. Benasutti ENTITLED Electronic and Structural Properties of Silicene and Graphene Layered Structures BE ACCEPTED IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF Master of Science in Physics. Dr. Lok C. Lew Yan Voon Thesis Director Dr. Douglas Petkie Department Chair Committee on Final Examination Dr. Lok C. Lew Yan Voon Dr. Brent Foy Dr. Gregory Kozlowski Dr. Andrew Hsu, Ph.D., MD Dean, Graduate School ABSTRACT Benasutti, Patrick.