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

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

Página do item simplificado Estatísticas

dc.contributor.author	Freitas, Aliliane Almeida de
dc.contributor.author	Machado, Leonardo Dantas
dc.contributor.author	Tromer, Raphael Matozo
dc.contributor.author	Bezerra, Claudionor Gomes
dc.contributor.author	Azevedo, Sérgio
dc.date.accessioned	2020-07-07T13:46:05Z
dc.date.available	2020-07-07T13:46:05Z
dc.date.issued	2017-10
dc.description.resumo	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	pt_BR
dc.identifier.citation	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.	pt_BR
dc.identifier.doi	10.1016/j.spmi.2017.08.032
dc.identifier.issn	0749-6036
dc.identifier.uri	https://repositorio.ufrn.br/jspui/handle/123456789/29476
dc.language	en	pt_BR
dc.publisher	Elsevier	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	Stoichiometry	pt_BR
dc.subject	2D materials	pt_BR
dc.subject	Conductor	pt_BR
dc.title	Stability and electronic properties of (Ge)x(BN)y monolayers	pt_BR
dc.type	article	pt_BR