Stability and electronic properties of (Ge)x(BN)y monolayers

In this work, we employ ab initio simulations to propose a new class of monolayers with stoichiometry (Ge)x(BN)y. These monolayers belong to a family of 2D materials combining B, N and group IV atoms, such as BxCyNz and . We calculated the formation energy for ten atomic arrangements, and found tha...

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Principais autores:	Freitas, Aliliane Almeida de, Machado, Leonardo Dantas, Tromer, Raphael Matozo, Bezerra, Claudionor Gomes, Azevedo, Sérgio
Formato:	article
Idioma:	English
Publicado em:	Elsevier
Assuntos:	Stoichiometry 2D materials Conductor
Endereço do item:	https://repositorio.ufrn.br/jspui/handle/123456789/29476
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spelling	ri-123456789-294762020-07-12T07:49:34Z Stability and electronic properties of (Ge)x(BN)y monolayers Freitas, Aliliane Almeida de Machado, Leonardo Dantas Tromer, Raphael Matozo Bezerra, Claudionor Gomes Azevedo, Sérgio Stoichiometry 2D materials Conductor In this work, we employ ab initio simulations to propose a new class of monolayers with stoichiometry (Ge)x(BN)y. These monolayers belong to a family of 2D materials combining B, N and group IV atoms, such as BxCyNz and . We calculated the formation energy for ten atomic arrangements, and found that it increases when the number of BGe and NGe bonds increases, and decreases when the number of BN and GeGe bonds increases. We found that the lowest energy monolayer presented a stoichiometry, and maximized the number of BN and GeGe bonds. This structure also presented mixed and bonds and out-of-plane buckling. Moreover, it remained stable in our ab initio molecular dynamics simulations carried out at T = 300 K. The calculated electronic properties revealed that monolayers might present conductor or semiconductor behavior, with band gaps ranging from 0.0 to 0.74 eV, depending on atomic arrangement. Tunable values of band gap can be useful in applications. In optoelectronics, for instance, this property might be employed to control absorbed light wavelengths. Our calculations add a new class of monolayers to the increasing library of 2D materials 2020-07-07T13:46:05Z 2020-07-07T13:46:05Z 2017-10 article FREITAS, A.; MACHADO, L.D.; TROMER, R.M.; BEZERRA, C.G.; AZEVEDO, S.. Stability and electronic properties of (Ge)x(BN)y monolayers . Superlattices and Microstructures, v. 110, p. 281-288, 2017. Disponível em: https://www.sciencedirect.com/science/article/pii/S074960361731306X?via%3Dihub. Acesso em: 06 jul. 2020. https://doi.org/10.1016/j.spmi.2017.08.032. 0749-6036 https://repositorio.ufrn.br/jspui/handle/123456789/29476 10.1016/j.spmi.2017.08.032 en Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ application/pdf Elsevier
institution	Repositório Institucional
collection	RI - UFRN
language	English
topic	Stoichiometry 2D materials Conductor
spellingShingle	Stoichiometry 2D materials Conductor Freitas, Aliliane Almeida de Machado, Leonardo Dantas Tromer, Raphael Matozo Bezerra, Claudionor Gomes Azevedo, Sérgio Stability and electronic properties of (Ge)x(BN)y monolayers
description	In this work, we employ ab initio simulations to propose a new class of monolayers with stoichiometry (Ge)x(BN)y. These monolayers belong to a family of 2D materials combining B, N and group IV atoms, such as BxCyNz and . We calculated the formation energy for ten atomic arrangements, and found that it increases when the number of BGe and NGe bonds increases, and decreases when the number of BN and GeGe bonds increases. We found that the lowest energy monolayer presented a stoichiometry, and maximized the number of BN and GeGe bonds. This structure also presented mixed and bonds and out-of-plane buckling. Moreover, it remained stable in our ab initio molecular dynamics simulations carried out at T = 300 K. The calculated electronic properties revealed that monolayers might present conductor or semiconductor behavior, with band gaps ranging from 0.0 to 0.74 eV, depending on atomic arrangement. Tunable values of band gap can be useful in applications. In optoelectronics, for instance, this property might be employed to control absorbed light wavelengths. Our calculations add a new class of monolayers to the increasing library of 2D materials
format	article
author	Freitas, Aliliane Almeida de Machado, Leonardo Dantas Tromer, Raphael Matozo Bezerra, Claudionor Gomes Azevedo, Sérgio
author_facet	Freitas, Aliliane Almeida de Machado, Leonardo Dantas Tromer, Raphael Matozo Bezerra, Claudionor Gomes Azevedo, Sérgio
author_sort	Freitas, Aliliane Almeida de
title	Stability and electronic properties of (Ge)x(BN)y monolayers
title_short	Stability and electronic properties of (Ge)x(BN)y monolayers
title_full	Stability and electronic properties of (Ge)x(BN)y monolayers
title_fullStr	Stability and electronic properties of (Ge)x(BN)y monolayers
title_full_unstemmed	Stability and electronic properties of (Ge)x(BN)y monolayers
title_sort	stability and electronic properties of (ge)x(bn)y monolayers
publisher	Elsevier
publishDate	2020
url	https://repositorio.ufrn.br/jspui/handle/123456789/29476
work_keys_str_mv	AT freitasalilianealmeidade stabilityandelectronicpropertiesofgexbnymonolayers AT machadoleonardodantas stabilityandelectronicpropertiesofgexbnymonolayers AT tromerraphaelmatozo stabilityandelectronicpropertiesofgexbnymonolayers AT bezerraclaudionorgomes stabilityandelectronicpropertiesofgexbnymonolayers AT azevedosergio stabilityandelectronicpropertiesofgexbnymonolayers
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Stability and electronic properties of (Ge)x(BN)y monolayers

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