Two-Dimensional Borophene: Properties, Fabrication, and Promising Applications
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Insight Into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity
Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity Zhibin Gao,∗,y Mengyang Li,z and Jian-Sheng Wangy yDepartment of Physics, National University of Singapore, Singapore 117551, Republic of Singapore zInstitute for Chemical Physics & Department of Chemistry, Graduate Schoolof Science, Xi'anJiaotong University, Xi'an 710049, China E-mail: [email protected] Abstract Keywords We report a previously unknown monolayer Ab initio calculations, Dirac cone, electronic borophene allotrope and we call it super-B with structure, charge doping, strain effect, su- a flat structure based on the ab initio calcu- perconductivity, electron-phonon coupling, 2D lations. It has good thermal, dynamical, and boron mechanical stability compared with many other typical borophenes. We find that super-B has a fascinating chemical bond environment consist- ing of standard sp, sp2 hybridizations and delo- Introduction calized five-center three-electron π bond, called Boron atom has five electrons with an electron π(5c-3e). This particular electronic structure configuration 1s22s22p1, which means that the plays a pivotal role in stabilizing the super-B number of valence electrons is less than the chemically. By extra doping, super-B can be available orbitals. Due to the small atomic transformed into a Dirac material from pristine radius, removal of valence electrons of boron metal. Like graphene, it can also sustain ten- requires a large amount of energy. Therefore, sile strain smaller than 24%, indicating superior boron likely forms covalent compounds, rather flexibility. Moreover, due to the small atomic than B3+ ions. However, owing to the smaller mass and large density of states at the Fermi electronegativity than hydrogen, boron atoms level, super-B has the highest critical temper- have a little positive charge in most covalent ature T of 25.3 K in single-element supercon- c compounds, except for special B-B bonds. -
Large-Area Borophene Sheets on Sacrificial Cu(111)
www.nature.com/npjquantmats BRIEF COMMUNICATION OPEN Large-area borophene sheets on sacrificial Cu(111) films promoted by recrystallization from subsurface boron Rongting Wu 1,2, Adrian Gozar 1,2 and Ivan Božović 1,2,3 Borophene, an atomically thin covalently bonded boron sheet, has attracted great attention as a novel quantum material because of its structural tunability and potential utilization in flexible and transparent electronics. So far, borophene has been synthesized on silver or copper single crystals, but these substrates are small, very expensive, and unsuitable for study of transport properties or electronics applications. Here, we report synthesis of borophene on nanometer-scale thick Cu(111) films grown on sapphire. We have developed a process of enlarging faceted borophene islands, by repeated submersion of boron into copper at high temperature and resurfacing and re-crystallization at lower temperature. This discovery was enabled by real-time feedback from low-energy electron microscopy and diffraction. We demonstrate synthesis of borophene as faceted micrometer-size monocrystal islands or as full-monolayer sheets. The process is scalable to wafer size; moreover, Cu films could be sacrificed and sapphire reused. Our work opens the door for new experiments and brings applications one step closer. npj Quantum Materials (2019) 4:40 ; https://doi.org/10.1038/s41535-019-0181-0 INTRODUCTION atomically thin 2D boron islands, tens of nanometers in size, Synthesis of atomically thin covalent-bonded materials such as grown on Ag(111) substrates using molecular beam epitaxy (MBE) silicene,1,2 germanene,3,4 stanene5,6 etc., have greatly enriched the under ultrahigh vacuum (UHV) conditions. -
Borophene: a New Paradigm!
RESEARCH NEWS Borophene: a new paradigm! Sanjoy Mukherjee and Pakkirisamy Thilagar The chemistry of boron-containing com- tremendously complex structure, with The synergistic feedback between pounds is quite unique and incomparable greater than 300 atoms per hexagonal theory and experiment has greatly enriched to that of any other element in the peri- unit cell that consists of a combination of boron chemistry. For instance, Prasad odic table. The strong tendency of boron icosahedra and fused icosahedra (Figure and Jemmis10 had proposed theoretical to form 3D clusters is quite noticeable 1). However, a phase transition from models for stabilizing fullerene-like bo- from the library of boranes and metallo- -boron to other phases by cooling or ron clusters in 2008 and in 2014, Wang boranes1. Owing to their stability, annealing at ambient pressure has never et al.11 published the first report on the 3D-aromaticity, etc., these boron-rich been reported. However, the unresolved experimental observation of an all boron- compounds find important applications issues of partial occupancies (as fullerene. The intriguing 3D-structural in medicine (e.g. BNCT or boron- observed by X-ray crystallography) at features of boron and its clusters make it neutron-capture-therapy, etc.) as well as two different sites even of this structure quite unintuitive to even stumble upon in material research (e.g. high tempera- has spurred a large number of theoretical the idea of 2D boron sheets. However, in ture stable materials, luminescent com- investigations9. Even though our under- 2014, Wang et al.12 proposed theoretical ponents, LASERs, etc.)2. On the other standing of the structure of elemental models based on experimental observa- hand, a significant recent development in boron is incomplete, the progress of tions which predicted planar hexagonal the intriguing organometallic chemistry boron chemistry has not ceased and con- B36 as a potential basis for extended of boron is the emergence of Frustrated tinued to expand. -
2D Hydrogenated Graphene-Like Borophene As a High Capacity Anode
2D Hydrogenated Graphene-like Borophene as a High Capacity Anode Material for Improved Li/Na Ion Batteries: A First Principles Study Meysam Makaremi,1 Bohayra Mortazavi,2 and Chandra Veer Singh*,1,3 1Department of Materials Science and Engineering, University of Toronto, 184 College Street, Suite 140, Toronto, ON M5S 3E4, Canada. 2Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany. 3Department of Mechanical and Industrial Engineering, University of Toronto, 5 King's College Road, Toronto M5S 3G8, Canada. Abstract Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron and carbon nanosheets, have garnered enthusiasm due to their fascinating electronic, optical, mechanical and chemical properties. Recently, a hydrogen boride (HB) nanosheet was successfully fabricated showing remarkable stability and superior physical properties. Motivated by this experimental study, we used first principle electronic structure calculations to study the feasibility of this nanosheet to serve as an anode material for Li/Na/Ca/Mg/Al ion batteries. Most active adsorption sites for single adatoms were evaluated and next adatoms were gradually inserted into the anode surface accordingly. The charge transfer, electronic density of sates, storage capacity, structural stability, open-circuit potential and diffusion energy barriers were explored. Our theoretical study predicts that HB shows outstanding electrode properties for Li and Na ion batteries. The intercalation of both Li and Na adatoms into the HB monolayer can lead to a high identical storage capacity of 1133.8 mAh/g which is promising compared to the capacities of the traditional anode materials; such as graphite (372 mAh/g) and TiO2 (200 mAh/g), and other 2D materials; such as germanene (369 mAh/g), stanene (226 mAh/g), and phosphorene (432.8 mAh/g) nanosheets. -
Mechanical Responses of Borophene Sheets: a First-Principles Study Cite This: Phys
PCCP View Article Online PAPER View Journal | View Issue Mechanical responses of borophene sheets: a first-principles study Cite this: Phys. Chem. Chem. Phys., 2016, 18, 27405 Bohayra Mortazavi,*a Obaidur Rahaman,a Arezoo Dianatb and Timon Rabczuka Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide range of applications. Borophene is the boron atom analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of the loading direction and point vacancy on the mechanical Received 2nd June 2016, response of borophene. Moreover, we compared the thermal stabilities of the considered borophene Accepted 2nd September 2016 systems. Based on the results of our modelling, borophene films depending on the atomic configurations and DOI: 10.1039/c6cp03828j the loading direction can yield a remarkable elastic modulus in the range of 163–382 GPa nm and a high ultimate tensile strength from 13.5 GPa nm to around 22.8 GPa nm at the corresponding strain from www.rsc.org/pccp 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films. 1. Introduction a comprehensive understanding of their properties plays a critical role. In this regard, theoretical studies can be considered as Over the last couple of decades, there have been tremendous promising approaches to assess the properties of these materials efforts for the fabrication of two-dimensional (2D) materials. -
Superior Lattice Thermal Conductance of Single-Layer Borophene
www.nature.com/npj2dmaterials ARTICLE OPEN Superior lattice thermal conductance of single-layer borophene Hangbo Zhou1, Yongqing Cai1, Gang Zhang1 and Yong-Wei Zhang1 By way of the non-equilibrium Green’s function simulations and first-principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance in the ballistic transport regime, which even exceeds graphene. In addition to the obvious reasons of light mass and strong bonding of boron atoms, the superior thermal conductance is mainly rooted in its strong structural anisotropy and unusual phonon transmission. For low-frequency phonons, the phonon transmission within borophene is nearly isotropic, similar to that of graphene. For high- frequency phonons, however, the transmission is one-dimensional, that is, all the phonons travel in one direction, giving rise to its ultra-high thermal conductance. The present study suggests that borophene is promising for applications in efficient heat dissipation and thermal management, and also an ideal material for revealing fundamentals of dimensionality effect on phonon transport in ballistic regime. npj 2D Materials and Applications (2017) 1:14 ; doi:10.1038/s41699-017-0018-2 INTRODUCTION its carbon counterpart in the same dimension? Possible candi- Thermal transport is known to be one of the major forms of dates could be a material made from the element sitting before energy transfer in nature. The well-known Fourier’s law, a carbon in the periodic table, and yet possessing comparable or pioneering work by Fourier in 1820s, is a milestone in the study even stronger bond strength. -
How Will Freestanding Borophene Nanoribbons Look Like?
How will freestanding borophene nanoribbons look like? An analysis of their possible structures, magnetism and transport properties Structure, magnetism and transport in borophene nanoribbons A. Garc´ıa-Fuente Departamento de F´ısica,Universidad de Oviedo, E-33007 Oviedo, Spain J. Carrete LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France A. Vega Departamento de F´ısicaTe´orica,At´omicay Optica,´ Universidad de Valladolid, E-47011 Valladolid, Spain L. J. Gallego Departamento de F´ısicade la Materia Condensada, Facultad de F´ısica,Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain E-mail: [email protected] Abstract. We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these nanostructures, with particular attention to technologically relevant properties like magnetism and electronic transport. We consider two perpendicular directions for the edges of the stripes as well as different lateral widths. We show that the Pmmn8 sheet, with 8 atoms in its unit cell and generated by two interpenetrating lattices, has a larger binding energy than the Pmmn2 sheet, with only 2 atoms per unit cell. We also use their phonon spectra to show that the mechanical stability of the Pmmn8 sheet is superior to that of the Pmmn2 sheet. Nanoribbons derived from Pmmn8 are not only more stable than those derived from Pmmn2, but also more interesting from the technological point of view. We find a rich variety of magnetic solutions, depending on the borophene \mother structure", edge orientation, width and, in the case of Pmmn8-derived BNRs, the sublattice of edge atoms. -
First-Principles Study on the Stability and STM Image of Borophene Zhifen Luo, Xiaoli Fan* and Yurong An
Luo et al. Nanoscale Research Letters (2017) 12:514 DOI 10.1186/s11671-017-2282-7 NANO EXPRESS Open Access First-Principles Study on the Stability and STM Image of Borophene Zhifen Luo, Xiaoli Fan* and Yurong An Abstract Very recently, borophene (atomic-thin two-dimensional boron sheet) has been successfully synthesized on the Ag(111) surface by deposition. Two kinds of structures were found. However, the identification of the monolayer boron sheets grown on the metal substrate, as well as the stability of different 2D boron sheets, is controversial. By performing the first-principles calculations, present study investigates the atomic structure, stability, and electronic properties of the most possible boron sheets grown on metal surface, namely, buckled triangular, β12,andχ3 types of crystal lattice. Our result shows that all the three freestanding sheets are thermodynamically unstable and all are metallic. On the other hand, our result indicates the Ag(111) substrate stabilize these sheets. Additionally, our simulated STM images of these monoatomic-thin boron sheets on Ag(111) surface reproduce the experiment observations well and clearly identify the as-grown boron sheets. Keywords: Atomic-thin boron sheet, First-principles calculations, Atomic structure, Stability, STM image Background hexagonal vacancies is more stable [9]. And a variety of Since the discovery of graphene, two-dimensional (2D) such triangular boron layer with different patterns of materials have become one of the most active nanoma- hexagonal holes were reported by both the computa- terials due to their unique physical properties and poten- tional and experimental research groups [11, 13–16]. tial applications in next-generation electronics and However, all of these monoatomic-thin boron layers are energy conversion device [1–7]. -
Ab Initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer
energies Article Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer Konstantin S. Grishakov 1, Konstantin P. Katin 1,2,* , Alexey I. Kochaev 3 , Savas Kaya 4, Margarita A. Gimaldinova 1 and Mikhail M. Maslov 1,2 1 Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Sh. 31, 115409 Moscow, Russia; [email protected] (K.S.G.); [email protected] (M.A.G.); [email protected] (M.M.M.) 2 Laboratory of Computational Design of Nanostructures, Nanodevices and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia 3 Research and Education Center “Silicon and Carbon Nanotechnologies”, Ulyanovsk State University, 42 Leo Tolstoy Str., 432017 Ulyanovsk, Russia; [email protected] 4 Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140, Turkey; [email protected] * Correspondence: [email protected] Abstract: We studied the hydrogen adsorption on the surface of a covalently bonded bilayer borophene-graphene heterostructure decorated with Pt, Ni, Ag, and Cu atoms. Due to its struc- ture, the borophene-graphene bilayer combines borophene activity with the mechanical stability of graphene. Based on the density functional theory calculations, we determined the energies and preferred adsorption sites of these metal atoms on the heterostructure’s borophene surface. Since Citation: Grishakov, K.S.; Katin, K.P.; boron atoms in different positions can have different reactivities with respect to metal atoms, we Kochaev, A.I.; Kaya, S.; Gimaldinova, considered seven possible adsorption positions. According to our calculations, all three metals M.A.; Maslov, M.M. -
Experimental Realization of Honeycomb Borophene
Science Bulletin 63 (2018) 282–286 Contents lists available at ScienceDirect Science Bulletin journal homepage: www.elsevier.com/locate/scib Article Experimental realization of honeycomb borophene Wenbin Li a,b, Longjuan Kong a,b, Caiyun Chen a,b, Jian Gou a,b, Shaoxiang Sheng a,b, Weifeng Zhang c, ⇑ ⇑ ⇑ Hui Li d, Lan Chen a,b, , Peng Cheng a,b, , Kehui Wu a,b,e, a Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China b School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China c School of Physics and Electronics, Henan University, Kaifeng 475004, China d Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China e Collaborative Innovation Center of Quantum Matter, Beijing 100871, China article info abstract Article history: We report the successful preparation of a purely honeycomb, graphene-like borophene, by using an Al(1 Received 20 January 2018 1 1) surface as the substrate and molecular beam epitaxy (MBE) growth in ultrahigh vacuum. Scanning Received in revised form 1 February 2018 tunneling microscopy (STM) images reveal perfect monolayer borophene with planar, non-buckled hon- Accepted 2 February 2018 eycomb lattice similar as graphene. Theoretical calculations show that the honeycomb borophene on Al Available online 5 February 2018 (1 1 1) is energetically stable. Remarkably, nearly one electron charge is transferred to each boron atom from the Al(1 1 1) substrate and stabilizes the honeycomb borophene structure, in contrast to the negli- Keywords: gible charge transfer in case of borophene/Ag(1 1 1). -
2D Hydrogenated Graphene-Like Borophene As a High Capacity Anode Material for Improved Li/Na Ion Batteries: a first Principles Study
Materials Today Energy 8 (2018) 22e28 Contents lists available at ScienceDirect Materials Today Energy journal homepage: www.journals.elsevier.com/materials-today-energy/ 2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study * Meysam Makaremi a, Bohayra Mortazavi b, Chandra Veer Singh a, c, a Department of Materials Science and Engineering, University of Toronto, 184 College Street, Suite 140, Toronto, ON M5S 3E4, Canada b Institute of Structural Mechanics, Bauhaus-Universitat€ Weimar, Marienstr. 15, D-99423 Weimar, Germany c Department of Mechanical and Industrial Engineering, University of Toronto, 5 King's College Road, Toronto M5S 3G8, Canada article info abstract Article history: Fast-growing electronics industry and future energy storage needs have encouraged the design of Received 2 December 2017 rechargeable batteries with higher storage capacities, and longer life times. In this regard, two- Received in revised form dimensional (2D) materials, specifically boron and carbon nanosheets, have garnered enthusiasm due 8 January 2018 to their fascinating electronic, optical, mechanical and chemical properties. Recently, a hydrogen boride Accepted 2 February 2018 (HB) nanosheet was successfully fabricated showing remarkable stability and superior physical proper- Available online 19 February 2018 ties. Motivated by this experimental study, we used first principle electronic structure calculations to study the feasibility of this nanosheet to serve as an anode material for Li/Na/Ca/Mg/Al ion batteries. Most active adsorption sites for single adatoms were evaluated and next adatoms were gradually inserted into the anode surface accordingly. The charge transfer, electronic density of sates, storage ca- pacity, structural stability, open-circuit potential and diffusion energy barriers were explored. -
Strain Effects on Borophene: Ideal Strength, Negative Possion's Ratio
Strain effects on borophene: ideal strength, negative Possion’s ratio and phonon instability Haifeng Wang1,2*, Qingfang Li3*, Yan Gao2, F. Miao1, Xiang-Feng Zhou4 and X. G. 1 Wan 1National Laboratory of Solid State Microstructures, School of Physics, Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China 2Department of Physics, College of Science, Shihezi University, Xinjiang 832003, China 3Department of Physics, Nanjing University of Information Science & Technology, Nanjing 210044, China 4School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China Very recently, two-dimensional (2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates [Science 350, 1513 (2015)]. The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N/m and 12.98 N/m in a and b directions, respectively. However, its critical strain was found to be small. In a direction, the critical value is only 8%, which, to the best of our knowledge, is the lowest among all studied 2D materials. Our numerical results show that the tensile strain applied in b direction enhances the bucking height of borophene resulting in an out-of-plane negative Poisson’s ratio, which makes the boron sheet show superior mechanical flexibility along b direction. The failure mechanism and phonon instability of monolayer borophene were also explored. ------------------------------------------------------------------------------- * Correspondence and requests for materials should be addressed to Haifeng Wang (e-mail: [email protected]); or to Qingfang Li (e-mail: [email protected]) Boron is a fascinating element because of its chemical and structural complexity.