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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Detalles Bibliográficos
Autores principales: Güller, F., Llois, A.M., Goniakowski, J., Noguera, C.
Formato: JOUR
Acceso en línea: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 todo:paper_10980121_v87_n20_p_Guller
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spelling todo:paper_10980121_v87_n20_p_Guller2023-10-03T16:06:23Z Polarity effects in unsupported polar nanoribbons Güller, F. Llois, A.M. Goniakowski, J. Noguera, C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Güller, F.
Llois, A.M.
Goniakowski, J.
Noguera, C.
spellingShingle Güller, F.
Llois, A.M.
Goniakowski, J.
Noguera, C.
Polarity effects in unsupported polar nanoribbons
author_facet Güller, F.
Llois, A.M.
Goniakowski, J.
Noguera, C.
author_sort Güller, F.
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
url http://hdl.handle.net/20.500.12110/paper_10980121_v87_n20_p_Guller
work_keys_str_mv AT gullerf polarityeffectsinunsupportedpolarnanoribbons
AT lloisam polarityeffectsinunsupportedpolarnanoribbons
AT goniakowskij polarityeffectsinunsupportedpolarnanoribbons
AT noguerac polarityeffectsinunsupportedpolarnanoribbons
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