Polarity effects in unsupported polar nanoribbons

We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarit...

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Autor principal: Llois, Ana María
Publicado: 2013
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v87_n20_p_Guller
http://hdl.handle.net/20.500.12110/paper_10980121_v87_n20_p_Guller
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10980121_v87_n20_p_Guller
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spelling paper:paper_10980121_v87_n20_p_Guller2023-06-08T16:07:54Z Polarity effects in unsupported polar nanoribbons Llois, Ana María We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided. © 2013 American Physical Society. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v87_n20_p_Guller http://hdl.handle.net/20.500.12110/paper_10980121_v87_n20_p_Guller
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided. © 2013 American Physical Society.
author Llois, Ana María
spellingShingle Llois, Ana María
Polarity effects in unsupported polar nanoribbons
author_facet Llois, Ana María
author_sort Llois, Ana María
title Polarity effects in unsupported polar nanoribbons
title_short Polarity effects in unsupported polar nanoribbons
title_full Polarity effects in unsupported polar nanoribbons
title_fullStr Polarity effects in unsupported polar nanoribbons
title_full_unstemmed Polarity effects in unsupported polar nanoribbons
title_sort polarity effects in unsupported polar nanoribbons
publishDate 2013
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v87_n20_p_Guller
http://hdl.handle.net/20.500.12110/paper_10980121_v87_n20_p_Guller
work_keys_str_mv AT lloisanamaria polarityeffectsinunsupportedpolarnanoribbons
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