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Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride

Bernardi, Marco and Palummo, Maurizia and Grossman, Jeffrey C. (2012) Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride. Physical Review Letters, 108 (22). Art. No. 226805. ISSN 0031-9007. doi:10.1103/PhysRevLett.108.226805.

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We explain the nature of the electronic energy gap and optical absorption spectrum of carbon–boron-nitride (CBN) monolayers using density functional theory, GW and Bethe-Salpeter calculations. The band structure and the optical absorption are regulated by the C domain size rather than the composition (as customary for bulk semiconductor alloys). The C and BN quasiparticle states lie at separate energy for C and BN, with little mixing for energies near the band edge where states are chiefly C in character. The resulting optical absorption spectra show two distinct peaks whose energy and relative intensity vary with composition in agreement with the experiment. The monolayers present strongly bound excitons localized within the C domains, with binding energies of the order of 0.5–1.5 eV dependent on the C domain size. The optoelectronic properties result from the overall monolayer band structure, and cannot be understood as a superposition of the properties of bulklike C and BN domains.

Item Type:Article
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URLURL TypeDescription Material Material Material Material Material Paper
Bernardi, Marco0000-0001-7289-9666
Palummo, Maurizia0000-0002-3097-8523
Grossman, Jeffrey C.0000-0003-1281-2359
Alternate Title:Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers
Additional Information:© 2012 American Physical Society. (Received 2 February 2012; published 1 June 2012). M. B. acknowledges funding from Intel through the Intel Ph.D. Fellowship. We wish to thank NERSC for providing computational resources.
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Issue or Number:22
Classification Code:PACS numbers: 73.22.-f, 71.35.-y, 78.67.-n
Record Number:CaltechAUTHORS:20150925-115740755
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:60524
Deposited By: George Porter
Deposited On:25 Sep 2015 19:50
Last Modified:10 Nov 2021 22:35

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