Strain Engineering of Adsorbate Self-Assembly on Graphene for Band Gap Tuning

Hildebrand, Mariana; Abualnaja, Faris; Makwana, Zimen; Harrison, Nicholas M.

doi:10.1021/acs.jpcc.8b09894

Title: Strain Engineering of Adsorbate Self-Assembly on Graphene for Band Gap Tuning

Journal Article · 30 January 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b09894 · OSTI ID:1543659

^[1]; Abualnaja, Faris ^[1]; Makwana, Zimen ^[1];

^[1]

Imperial College, London (United Kingdom)

Recent interest in functionalized graphene has been motivated by the prospect of creating a two-dimensional semiconductor with a tunable band gap. Various approaches to band gap engineering have been made over the last decade, one of which is chemical functionalization. In this work, a predictive physical model of the self-assembly of halogenated carbene layers on graphene is suggested. Self-assembly of the adsorbed layer is found to be governed by a combination of the curvature of the graphene sheet, local distortions, as introduced by molecular adsorption, and short-range intermolecular repulsion. The thermodynamics of bidental covalent molecular adsorption and the resultant electronic structure are computed using density functional theory. It is predicted that a direct band gap is opened that is tunable by varying coverages and is dependent on the ripple amplitude. This provides a mechanism for the controlled engineering of graphene’s electronic structure and thus its use in semiconductor technologies.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543659

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 7 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (35)

[2+1] Cycloaddition of dichlorocarbene to finite-size graphene sheets: DFT study Petrushenko, Igor K. Monatshefte für Chemie - Chemical Monthly, Vol. 145, Issue 6 https://doi.org/10.1007/s00706-014-1181-1	journal	April 2014
Large matrix diagonalization, comparison of various algorithms and a new proposal Gadea, Florent Xavier Chemical Physics Letters, Vol. 227, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00796-9	journal	September 1994
Chemical functionalization of graphene by carbene cycloaddition: A density functional theory study Zan, Wenyan Applied Surface Science, Vol. 311 https://doi.org/10.1016/j.apsusc.2014.05.071	journal	August 2014
A graphene force sensor with pressure-amplifying structure Chun, Sungwoo; Kim, Youngjun; Jin, Hyeongki Carbon, Vol. 78 https://doi.org/10.1016/j.carbon.2014.07.051	journal	November 2014
An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface Scaranto, J.; Mallia, G.; Harrison, N. M. Computational Materials Science, Vol. 50, Issue 7 https://doi.org/10.1016/j.commatsci.2011.02.011	journal	May 2011
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Waved graphene: Unique structure for the adsorption of small molecules Pan, Hui Materials Chemistry and Physics, Vol. 189 https://doi.org/10.1016/j.matchemphys.2016.12.061	journal	March 2017
Recent progress in organic molecule/graphene interfaces Hong, Guo; Wu, Qi-Hui; Ren, Jianguo Nano Today, Vol. 8, Issue 4 https://doi.org/10.1016/j.nantod.2013.07.003	journal	August 2013
Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form Jónsson, Elvar Örn; Lehtola, Susi; Jónsson, Hannes Procedia Computer Science, Vol. 51 https://doi.org/10.1016/j.procs.2015.05.417	journal	January 2015
Few-layer graphene under high pressure: Raman and X-ray diffraction studies Clark, S. M.; Jeon, Ki-Joon; Chen, Jing-Yin Solid State Communications, Vol. 154 https://doi.org/10.1016/j.ssc.2012.10.002	journal	January 2013
Volcanic degassing of bromine and iodine: experimental fluid/melt partitioning data and applications to stratospheric chemistry Bureau, Hélène; Keppler, Hans; Métrich, Nicole Earth and Planetary Science Letters, Vol. 183, Issue 1-2 https://doi.org/10.1016/s0012-821x(00)00258-2	journal	November 2000
Reactivity of Fluorographene: A Facile Way toward Graphene Derivatives Dubecký, Matúš; Otyepková, Eva; Lazar, Petr The Journal of Physical Chemistry Letters, Vol. 6, Issue 8 https://doi.org/10.1021/acs.jpclett.5b00565	journal	April 2015
Covalent Carbene Functionalization of Graphene: Toward Chemical Band-Gap Manipulation Sainsbury, Toby; Passarelli, Melissa; Naftaly, Mira ACS Applied Materials & Interfaces, Vol. 8, Issue 7 https://doi.org/10.1021/acsami.5b10525	journal	February 2016
Adsorption of NH ₂ on Graphene in the Presence of Defects and Adsorbates Junkermeier, Chad E.; Solenov, Dmitry; Reinecke, Thomas L. The Journal of Physical Chemistry C, Vol. 117, Issue 6 https://doi.org/10.1021/jp309419x	journal	February 2013
Influence of Graphene Curvature on Hydrogen Adsorption: Toward Hydrogen Storage Devices Goler, Sarah; Coletti, Camilla; Tozzini, Valentina The Journal of Physical Chemistry C, Vol. 117, Issue 22 https://doi.org/10.1021/jp4017536	journal	May 2013
CO Adsorption on Defective Graphene-Supported Pt ₁₃ Nanoclusters Fampiou, Ioanna; Ramasubramaniam, Ashwin The Journal of Physical Chemistry C, Vol. 117, Issue 39 https://doi.org/10.1021/jp403468h	journal	September 2013
Enhancement of Chemical Activity in Corrugated Graphene Boukhvalov, Danil W.; Katsnelson, Mikhail I. The Journal of Physical Chemistry C, Vol. 113, Issue 32 https://doi.org/10.1021/jp905702e	journal	July 2009
Covalent Chemistry for Graphene Electronics Niyogi, Sandip; Bekyarova, Elena; Hong, Jeongmin The Journal of Physical Chemistry Letters, Vol. 2, Issue 19 https://doi.org/10.1021/jz200426d	journal	September 2011
Generalized Chemical Reactivity of Curved Surfaces: Carbon Nanotubes Park, Seongjun; Srivastava, Deepak; Cho, Kyeongjae Nano Letters, Vol. 3, Issue 9 https://doi.org/10.1021/nl0342747	journal	September 2003
Effect of Nanoscale Curvature of Single-Walled Carbon Nanotubes on Adsorption of Polycyclic Aromatic Hydrocarbons Gotovac, Suzana; Honda, Hiroaki; Hattori, Yoshiyuki Nano Letters, Vol. 7, Issue 3 https://doi.org/10.1021/nl0622597	journal	March 2007
Dynamics of Single Fe Atoms in Graphene Vacancies Robertson, Alex W.; Montanari, Barbara; He, Kuang Nano Letters, Vol. 13, Issue 4 https://doi.org/10.1021/nl304495v	journal	March 2013
Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives Karlický, František; Kumara Ramanatha Datta, Kasibhatta; Otyepka, Michal ACS Nano, Vol. 7, Issue 8 https://doi.org/10.1021/nn4024027	journal	July 2013
Intrinsic ripples in graphene Fasolino, A.; Los, J. H.; Katsnelson, M. I. Nature Materials, Vol. 6, Issue 11 https://doi.org/10.1038/nmat2011	journal	September 2007
Graphene transistors Schwierz, Frank Nature Nanotechnology, Vol. 5, Issue 7 https://doi.org/10.1038/nnano.2010.89	journal	May 2010
Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics Georgiou, Thanasis; Jalil, Rashid; Belle, Branson D. Nature Nanotechnology, Vol. 8, Issue 2 https://doi.org/10.1038/nnano.2012.224	journal	December 2012
CMOS-compatible graphene photodetector covering all optical communication bands Pospischil, Andreas; Humer, Markus; Furchi, Marco M. Nature Photonics, Vol. 7, Issue 11 https://doi.org/10.1038/nphoton.2013.240	journal	September 2013
Ultra-Flexibility and Unusual Electronic, Magnetic and Chemical Properties of Waved Graphenes and Nanoribbons Pan, Hui; Chen, Bin Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04198	journal	February 2014
From two-dimension to one-dimension: the curvature effect of silicon-doped graphene and carbon nanotubes for oxygen reduction reaction Zhang, Peng; Hou, Xiuli; Mi, Jianli Phys. Chem. Chem. Phys., Vol. 16, Issue 33 https://doi.org/10.1039/c4cp02167c	journal	January 2014
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor Pisani, L.; Montanari, B.; Harrison, N. M. New Journal of Physics, Vol. 10, Issue 3 https://doi.org/10.1088/1367-2630/10/3/033002	journal	March 2008
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/physrevb.13.5188	journal	June 1976
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Thermal Contraction and Disordering of the Al(110) Surface Marzari, Nicola; Vanderbilt, David; De Vita, Alessandro Physical Review Letters, Vol. 82, Issue 16 https://doi.org/10.1103/physrevlett.82.3296	journal	April 1999
A Graphene Field-Effect Device Lemme, Max C.; Echtermeyer, Tim J.; Baus, Matthias IEEE Electron Device Letters, Vol. 28, Issue 4 https://doi.org/10.1109/led.2007.891668	journal	April 2007
Rippling of graphene Thompson-Flagg, R. C.; Moura, M. J. B.; Marder, M. EPL (Europhysics Letters), Vol. 85, Issue 4 https://doi.org/10.1209/0295-5075/85/46002	journal	February 2009

Cited By (2)

Pressure induced phase transition and band gap controlling in defective graphene mono-sheet: Density functional theory Talla, Jamal A. Materials Research Express, Vol. 6, Issue 11 https://doi.org/10.1088/2053-1591/ab4408	journal	September 2019
Influence of uniaxial strain on the electronic properties of doped graphene mono-sheets: a theoretical study Almahmoud, Emad A.; Talla, Jamal A.; Abu-Farsakh, Hazem Materials Research Express, Vol. 6, Issue 11 https://doi.org/10.1088/2053-1591/ab4e28	journal	September 2019

Similar Records

Tuning the electronic band gap of graphene by oxidation

Journal Article · 2015 · AIP Conference Proceedings · OSTI ID:22490442

Jha, Prafulla K.

Atomic layer oxidation on graphene sheets for tuning their oxidation levels, electrical conductivities, and band gaps

Journal Article · 2018 · Nanoscale · OSTI ID:1468151

Gu, Siyong; Hsieh, Chien-Te; Lin, Tzu-Wei; +4 more

Tunable band gap in few-layer graphene by surface adsorption

Journal Article · 2013 · Scientific Reports · OSTI ID:1624614

Quhe, Ruge; Ma, Jianhua; Zeng, Zesheng; +8 more

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Strain Engineering of Adsorbate Self-Assembly on Graphene for Band Gap Tuning

Citation Formats

References (35)

Cited By (2)

Similar Records

Related Subjects