Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3

In this Letter, we find by means of first-principles calculations a new physical mechanism to generate a two-dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge-ordered semiconductor due to the incomplete oxygen environment of the surface ions. The emergence...

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Autores principales:	Vildosola, Verónica L., Llois, Ana María
Publicado:	2013
Materias:	Bulk properties Charge ordering First-principles calculation Inner layer Nano-structuring Outer layer Physical mechanism Self-doping Calculations Electron gas Semiconductor doping Surfaces Two dimensional
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00319007_v110_n20_p_Vildosola http://hdl.handle.net/20.500.12110/paper_00319007_v110_n20_p_Vildosola
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00319007_v110_n20_p_Vildosola
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spelling	paper:paper_00319007_v110_n20_p_Vildosola2023-06-08T14:58:06Z Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3 Vildosola, Verónica L. Llois, Ana María Bulk properties Charge ordering First-principles calculation Inner layer Nano-structuring Outer layer Physical mechanism Self-doping Calculations Electron gas Semiconductor doping Surfaces Two dimensional In this Letter, we find by means of first-principles calculations a new physical mechanism to generate a two-dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge-ordered semiconductor due to the incomplete oxygen environment of the surface ions. The emergence of the 2D gas is independent of the presence of oxygen vacancies or polar discontinuities; this is a self-doping effect. This mechanism might apply to many charge-ordered systems, in particular, we study the case of BaBiO 3(001). Our calculations show that the outer layer of the Bi-terminated simulated surface turns more cubiclike and metallic while the inner layers remain in the insulating monoclinic state that the system present in the bulk form. On the other hand, the metallization does not occur for the Ba termination, a fact that makes this system appealing for nanostructuring. Finally, in view of the bulk properties of this material under doping, this particular finding sets another possible route for future exploration: the potential scenario of 2D superconductivity at the BaBiO3 surface. © 2013 American Physical Society. Fil:Vildosola, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 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_00319007_v110_n20_p_Vildosola http://hdl.handle.net/20.500.12110/paper_00319007_v110_n20_p_Vildosola
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Bulk properties Charge ordering First-principles calculation Inner layer Nano-structuring Outer layer Physical mechanism Self-doping Calculations Electron gas Semiconductor doping Surfaces Two dimensional
spellingShingle	Bulk properties Charge ordering First-principles calculation Inner layer Nano-structuring Outer layer Physical mechanism Self-doping Calculations Electron gas Semiconductor doping Surfaces Two dimensional Vildosola, Verónica L. Llois, Ana María Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
topic_facet	Bulk properties Charge ordering First-principles calculation Inner layer Nano-structuring Outer layer Physical mechanism Self-doping Calculations Electron gas Semiconductor doping Surfaces Two dimensional
description	In this Letter, we find by means of first-principles calculations a new physical mechanism to generate a two-dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge-ordered semiconductor due to the incomplete oxygen environment of the surface ions. The emergence of the 2D gas is independent of the presence of oxygen vacancies or polar discontinuities; this is a self-doping effect. This mechanism might apply to many charge-ordered systems, in particular, we study the case of BaBiO 3(001). Our calculations show that the outer layer of the Bi-terminated simulated surface turns more cubiclike and metallic while the inner layers remain in the insulating monoclinic state that the system present in the bulk form. On the other hand, the metallization does not occur for the Ba termination, a fact that makes this system appealing for nanostructuring. Finally, in view of the bulk properties of this material under doping, this particular finding sets another possible route for future exploration: the potential scenario of 2D superconductivity at the BaBiO3 surface. © 2013 American Physical Society.
author	Vildosola, Verónica L. Llois, Ana María
author_facet	Vildosola, Verónica L. Llois, Ana María
author_sort	Vildosola, Verónica L.
title	Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
title_short	Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
title_full	Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
title_fullStr	Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
title_full_unstemmed	Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3
title_sort	mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor babio3
publishDate	2013
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00319007_v110_n20_p_Vildosola http://hdl.handle.net/20.500.12110/paper_00319007_v110_n20_p_Vildosola
work_keys_str_mv	AT vildosolaveronical mechanismtogenerateatwodimensionalelectrongasatthesurfaceofthechargeorderedsemiconductorbabio3 AT lloisanamaria mechanismtogenerateatwodimensionalelectrongasatthesurfaceofthechargeorderedsemiconductorbabio3
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Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3

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