Repositorio
Institucional

Correa, J. D.

Ospina, D. A.#Cisternas, E.#Duque, C. A.

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

ELSEVIER SCIENCE BV

SURFACE SCIENCE

en

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. (C) 2017 Elsevier B.V. All rights reserved.

Artículo original

This work was partially supported by the Universidad de La Frontera, under Project DI17-0027, and by the Universidad de Medellin. Some of the DFT calculations were performed on the Laboratorio de Simulacion y Computacion Cientifica at Universidad de Medellin. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC(ECM-02).

Este trabajo fue financiado parcialmente por la Universidad de La Frontera, en el marco del Proyecto DI17-0027, y por la Universidad de Medellín. Algunos cálculos DFT se realizaron en el Laboratorio de Simulación y Computación Científica de la Universidad de Medellín. Impulsado por NLHPC: Esta investigación fue parcialmente financiada por la infraestructura de supercomputación del NLHPC (ECM-02).

10.1016/j.susc.2017.11.015

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Black-phosphorene# Boron nitride# Heterostructures# STM

http://dx.doi.org/10.1016/j.susc.2017.11.015

Chemistry, Physical# Physics, Condensed Matter

Fosforeno negro# nitruro de boro# Heteroestructuras# STM

Física de la Materia Condensada

Nanomateriales (Producción y Propiedades)

Física Atómica, Molecular y Química

WOS:000424852800013

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

Artículo original

version publicada

ELSEVIER SCIENCE BV

SURFACE SCIENCE

Química Física# Física, Materia Condensada

0039-6028

en

UFRO DI17-0027#Universidad de Medellin#NLHPC ECM-02

UFRO DI17-0027

Universidad de Medellin

NLHPC ECM-02

This work was partially supported by the Universidad de La Frontera, under Project DI17-0027, and by the Universidad de Medellin. Some of the DFT calculations were performed on the Laboratorio de Simulacion y Computacion Cientifica at Universidad de Medellin. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC(ECM-02).

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