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Silicene, Siloxene, Or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide

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Silicene, Siloxene, Or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide Chemistry Publications Chemistry 1-28-2020 Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide Bradley J. Ryan Iowa State University, [email protected] Michael P. Hanrahan Iowa State University and Ames Laboratory, [email protected] Yujie Wang Iowa State University Utkarsh Ramesh Iowa State University, [email protected] Charles K. A. Nyamekye Iowa State University and Ames Laboratory, [email protected] See next page for additional authors Follow this and additional works at: https://lib.dr.iastate.edu/chem_pubs Part of the Materials Chemistry Commons The complete bibliographic information for this item can be found at https://lib.dr.iastate.edu/ chem_pubs/1184. For information on how to cite this item, please visit http://lib.dr.iastate.edu/ howtocite.html. This Article is brought to you for free and open access by the Chemistry at Iowa State University Digital Repository. It has been accepted for inclusion in Chemistry Publications by an authorized administrator of Iowa State University Digital Repository. For more information, please contact [email protected]. Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide Abstract Si-nanosheets (Si-NSs) have recently attracted considerable attention due to their potential as next- generation materials for electronic, optoelectronic, spintronic, and catalytic applications. Even though monolayer Si-NSs were first synthesized over 150 years ago via topotactic deintercalation of CaSi2, there is a lack of consensus within the literature regarding the structure and optical properties of this material. Herein, we provide conclusive evidence of the structural and chemical properties of Si-NSs produced by the deintercalation of CaSi2 with cold (~ –30 °C) aqueous HCl, and characterize their optical properties. We use a wide range of techniques, including XRD, FTIR, Raman, solid-state NMR, SEM, TEM, EDS, XPS, diffuse reflectance absorbance, steady-state photoluminescence, time-resolved photoluminescence, and thermal decomposition; combined together, these techniques enable unique insight into the structural and optical properties of the Si-NSs. Additionally, we support the experimental findings with density functional theory (DFT) calculations to simulate FTIR, Raman, NMR, interband electronic transitions, and band structures. We determined that the Si-NSs consist of buckled Si monolayers that are primarily monohydride terminated. We characterize the nanosheets’ optical properties, finding they have a band gap of ~2.5 eV with direct-like behavior and an estimated quantum yield of ~9%. Given the technological importance of Si, these results are encouraging for a variety of optoelectronic technologies, such as phosphors, light-emitting diodes, and CMOS-compatible photonics. Our results provide critical structural and optical properties to help guide the research community in integrating Si-NSs into optoelectronic and quantum devices. Disciplines Materials Chemistry Comments This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Chemistry of Materials, copyright © American Chemical Society after peer review. To access the final edited and published work see DOI: 10.1021/acs.chemmater.9b04180. Posted with permission. Authors Bradley J. Ryan, Michael P. Hanrahan, Yujie Wang, Utkarsh Ramesh, Charles K. A. Nyamekye, Rainie D. Nelson, Zhiyan Liu, Chuankun Huang, Bevan Whitehead, Jigang Wang, Luke T. Roling, Emily A. Smith, Aaron J. Rossini, and Matthew G. Panthani This article is available at Iowa State University Digital Repository: https://lib.dr.iastate.edu/chem_pubs/1184 Page 1 of 11 Chemistry of Materials 1 2 3 4 5 6 7 Silicene, Siloxene, or Silicane? Revealing the Structure and 8 Optical Properties of Silicon Nanosheets Derived from Cal- 9 10 cium Disilicide 11 † † † 12 Bradley J. Ryan, Michael P. Hanrahan,‡, Yujie Wang, ,Φ Utkarsh Ramesh, ,Φ Charles K. A. Nyamekye,‡, Rainie 13 D. Nelson,† Zhaoyu Liu,║, Chuankun Huang,⊥ ║, Bevan Whitehead, Jigang Wang,║, Luke T. Roling,† ⊥Emily A. 14 Smith,‡, Aaron J. Rossini,‡,⊥ and Matthew G. Panthani⊥ †,* ⊥ ⊥ 15 ⊥ ⊥ 16 †Department of Chemical and Biological Engineering, Iowa State University, Ames, Iowa 50011, United States 17 ‡ 18 Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States 19 U.S. Department of Energy, Ames Laboratory, Ames, Iowa 50011, United States ⊥ 20 ║ 21 Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States 22 Supporting Information 23 24 25 ABSTRACTABSTRACT:ABSTRACT::: Si-nanosheets (Si-NSs) have recently attracted considerable attention due to their potential as next-generation materials for 26 electronic, optoelectronic, spintronic, and catalytic applications. Even though monolayer Si-NSs were first synthesized over 150 years ago via 27 topotactic deintercalation of CaSi2, there is a lack of consensus within the literature regarding the structure and optical properties of this mate- 28 rial. Herein, we provide conclusive evidence of the structural and chemical properties of Si-NSs produced by the deintercalation of CaSi2 with 29 cold (~ –30 °C) aqueous HCl, and characterize their optical properties. We use a wide range of techniques, including XRD, FTIR, Raman, 30 solid-state NMR, SEM, TEM, EDS, XPS, diffuse reflectance absorbance, steady-state photoluminescence, time-resolved photoluminescence, 31 and thermal decomposition; combined together, these techniques enable unique insight into the structural and optical properties of the Si-NSs. 32 Additionally, we support the experimental findings with density functional theory (DFT) calculations to simulate FTIR, Raman, NMR, inter- 33 band electronic transitions, and band structures. We determined that the Si-NSs consist of buckled Si monolayers that are primarily monohy- 34 dride terminated. We characterize the nanosheets’ optical properties, finding they have a band gap of ~2.5 eV with direct-like behavior and an 35 estimated quantum yield of ~9%. Given the technological importance of Si, these results are encouraging for a variety of optoelectronic tech- 36 nologies, such as phosphors, light-emitting diodes, and CMOS-compatible photonics. Our results provide critical structural and optical prop- 37 erties to help guide the research community in integrating Si-NSs into optoelectronic and quantum devices. 38 39 40 ■ INTRODUCTION Ca atoms are removed, leaving a buckled Si backbone with each Si 41 12 Recent progress in the area of two-dimensional (2D) materials atom terminated with H. There are various reported structures of 42 1 2 siloxene: Wöhler siloxene (i.e., cis-hydroxysilicane) is terminated such as graphene and MoS2 has sparked interest within the research 43 14 community due to extraordinary properties that have potential for with OH on one side and H on the other, while Kautsky siloxene 44 transformative technologies. 2D materials offer superior properties consists of Si6H6 rings connected by SiOSi bridges or as 1D Si-Si 15,16 45 to their bulk counterparts, with higher photosensitivity,3 tunable chains connected by SiOSi bridges. However, the literature lacks 46 band structures and band gaps,4,5 and increased exciton annihilation conclusive evidence to sufficiently describe the structure and con- 47 efficiency.6–8 2D semiconductors provide immense potential to sat- nectivity of these Si-NSs. 48 isfy the need to decrease microelectronics size; however, there are There are several reports on the synthesis of Si-NSs obtained from 49 13,17–41 strong limitations on material composition due to desires to inte- the deintercalation of CaSi2 with aqueous HCl; however, the 50 grate materials which are currently established in our electronics in- reported structures are often inconsistent. For example, recent re- 51 frastructure. 2D Si-nanosheets (Si-NSs) are expected to improve the ports indicate that deintercalation of CaSi2 leads to a Si-NS structure 52 electronic and optical properties of Si-based devices while preserv- that can be described by a Si backbone that is terminated with H, O, 53 ing the infrastructure on which our technology resides. OH, and alkyl groups; conversely, other reports conclude that dein- 54 Prior studies have reported the synthesis of monolayer Si-NSs and tercalation leads to Kautsky-type siloxene, or even 2D sheets consist- 55 investigated their optical properties. These reports include struc- ing of a silicon-oxide framework that is terminated with OH groups. 56 9 10–13 Other reports claim that the product is hydrogen-terminated Si-NSs. tures such as silicane (Si6H6 or layered polysilane) and siloxene 57 These discrepancies have motivated our work to explore the struc- (Si6H3(OH)3), both synthesized via topotactic deintercalation of Ca 58 tural properties of the Si-NSs obtained from deintercalating CaSi2 from CaSi2 using aqueous HCl. In the silicane structure, intercalated 59 with aqueous HCl. 60 ACS Paragon Plus Environment Chemistry of Materials Page 2 of 11 In this work, we characterize the structural and optical properties Powder X-ray diffraction (XRD) indicates that impurities of bulk- 1 of Si-NSs using a variety of diffraction, spectroscopic, thermal, and Si and α-FeSi2 exist within the commercially-sourced CaSi2 (Figure 2 microscopy techniques to elucidate the structure, composition, and S2). Fe is confirmed with energy-dispersive X-ray spectroscopy 3 optical properties
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