Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study

D. A. Ospina, E. Cisternas, C. A. Duque, J. D. Correa

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

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Resumen

© 2017 Elsevier B.V. By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.
Idioma originalInglés estadounidense
Páginas (desde-hasta)95-102
Número de páginas8
PublicaciónSurface Science
DOI
EstadoPublicada - 1 mar 2018

Huella dactilar

Electronic structure
Heterojunctions
boron nitrides
Boron nitride
electronic structure
Defects
defects
simulation
Vacancies
Monolayers
scanning tunneling microscopy
Scanning tunneling microscopy
Fermi level
Electronic properties
rocks
Energy gap
boron nitride
electronics
interactions

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title = "Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study",
abstract = "{\circledC} 2017 Elsevier B.V. By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.",
author = "Ospina, {D. A.} and E. Cisternas and Duque, {C. A.} and Correa, {J. D.}",
year = "2018",
month = "3",
day = "1",
doi = "10.1016/j.susc.2017.11.015",
language = "American English",
pages = "95--102",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",

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Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study. / Ospina, D. A.; Cisternas, E.; Duque, C. A.; Correa, J. D.

En: Surface Science, 01.03.2018, p. 95-102.

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

TY - JOUR

T1 - Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study

AU - Ospina, D. A.

AU - Cisternas, E.

AU - Duque, C. A.

AU - Correa, J. D.

PY - 2018/3/1

Y1 - 2018/3/1

N2 - © 2017 Elsevier B.V. By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.

AB - © 2017 Elsevier B.V. By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.

U2 - 10.1016/j.susc.2017.11.015

DO - 10.1016/j.susc.2017.11.015

M3 - Article

SP - 95

EP - 102

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -