Computational Materials Science, volume 142, pages 32-37

Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties

Kvashnin Alexander G. ^{1, 2}

Sorokin Pavel B. ³

Chernozatonskii Leonid A. ⁴

Hide authors affiliations Show authors affiliations: 4 affiliations

Moscow Institute of Physics and Technology, 9 Institutsky Lane, Dolgoprudny 141700, Russian Federation |

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 143026, Russian Federation |

National University of Science and Technology, MISIS, 4 Leninsky Avenue, Moscow 119049, Russian Federation |

⁴

Emanuel Institute of Biochemical Physics of RAS, 4 Kosygin Street, Moscow 119334, Russian Federation |

Publication type: Journal Article

Publication date: 2018-02-01

Elsevier

Journal: Computational Materials Science

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Impact factor: 3.3

ISSN: 09270256

DOI: 10.1016/j.commatsci.2017.09.040

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General Chemistry

General Physics and Astronomy

General Materials Science

Mechanics of Materials

Computational Mathematics

General Computer Science

Abstract

Abstract Here we present a comprehensive investigation of novel composite layered structures based on graphene, molybdenum disulfide (MoS 2 ) monolayers and hexagonal zinc oxide (ZnO), which display promising optical and electronic properties for photovoltaic applications. Theoretical study of the atomic structure, optical and electronic properties of proposed ZnO/MoS 2 and G/MoS 2 /ZnO/G nanostructures were carried out. We show that making the G/MoS 2 /ZnO/G heterostructure leads to high doping ratio of graphene layers and zero band gap which allows a conclusion of the possibility of using such structures in photovoltaic applications, due to broad energetic region of high electronic density of states.

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	1
Physics-Uspekhi	Physics-Uspekhi, 1, 14.29% Physics-Uspekhi 1 publication, 14.29%
Uspekhi Fizicheskih Nauk	Uspekhi Fizicheskih Nauk, 1, 14.29% Uspekhi Fizicheskih Nauk 1 publication, 14.29%
Surfaces and Interfaces	Surfaces and Interfaces, 1, 14.29% Surfaces and Interfaces 1 publication, 14.29%
Journal of Physics: Conference Series	Journal of Physics: Conference Series, 1, 14.29% Journal of Physics: Conference Series 1 publication, 14.29%
Computational Materials Science	Computational Materials Science, 1, 14.29% Computational Materials Science 1 publication, 14.29%
Materials Chemistry and Physics	Materials Chemistry and Physics, 1, 14.29% Materials Chemistry and Physics 1 publication, 14.29%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 14.29% Physical Chemistry Chemical Physics 1 publication, 14.29%
	1

Citations by publishers

	1 2 3
Elsevier	Elsevier, 3, 42.86% Elsevier 3 publications, 42.86%
Uspekhi Fizicheskikh Nauk Journal	Uspekhi Fizicheskikh Nauk Journal, 2, 28.57% Uspekhi Fizicheskikh Nauk Journal 2 publications, 28.57%
IOP Publishing	IOP Publishing, 1, 14.29% IOP Publishing 1 publication, 14.29%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 14.29% Royal Society of Chemistry (RSC) 1 publication, 14.29%
	1 2 3

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Kvashnin A. G. et al. Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties // Computational Materials Science. 2018. Vol. 142. pp. 32-37.

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Kvashnin A. G., Sorokin P. B., Chernozatonskii L. A. Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties // Computational Materials Science. 2018. Vol. 142. pp. 32-37.

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TY - JOUR

DO - 10.1016/j.commatsci.2017.09.040

UR - https://doi.org/10.1016%2Fj.commatsci.2017.09.040

TI - Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties

T2 - Computational Materials Science

AU - Kvashnin, Alexander G.

AU - Sorokin, Pavel B.

AU - Chernozatonskii, Leonid A.

PY - 2018

DA - 2018/02/01 00:00:00

PB - Elsevier

SP - 32-37

VL - 142

SN - 0927-0256

ER -

BibTex

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@article{2018_Kvashnin,

author = {Alexander G. Kvashnin and Pavel B. Sorokin and Leonid A. Chernozatonskii},

title = {Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties},

journal = {Computational Materials Science},

year = {2018},

volume = {142},

publisher = {Elsevier},

month = {feb},

url = {https://doi.org/10.1016%2Fj.commatsci.2017.09.040},

pages = {32--37},

doi = {10.1016/j.commatsci.2017.09.040}

}

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Publisher

Elsevier

Journal

Computational Materials Science

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Impact factor

3.3

ISSN

09270256 (Print)

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