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Open AccessArticle

Band Gap Tuning in 2D Layered Materials by Angular Rotation

1
Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología, Universidad Autónoma de Cd. Juárez, Avenida del Charro #450 N. Cd. Juárez, Chihuahua C.P. 32310, Mexico
2
Materials Science and Engineering, McMaster University, 1280 Main St. West, Hamilton, ON L8S4L7, Canada
3
Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas No 152, México D.F. 07730, Mexico
*
Author to whom correspondence should be addressed.
Materials 2017, 10(2), 147; https://doi.org/10.3390/ma10020147
Received: 23 October 2016 / Revised: 7 January 2017 / Accepted: 11 January 2017 / Published: 8 February 2017
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
We present a series of computer-assisted high-resolution transmission electron (HRTEM) simulations to determine Moiré patters by induced twisting effects between slabs at rotational angles of 3°, 5°, 8°, and 16°, for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using density functional methods (DFT) methods was completed using Cambridge serial total energy package (CASTEP) with a generalized gradient approximation to determine both the band structure and density of states on honeycomb-like new superlattices. Our results indicated metallic transitions when the rotation approached 8° with respect to each other laminates for most of the two-dimensional systems that were analyzed. View Full-Text
Keywords: Moiré patterns; MoS2; graphene; WS2; WSe2; HRTEM Moiré patterns; MoS2; graphene; WS2; WSe2; HRTEM
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MDPI and ACS Style

Polanco-Gonzalez, J.; Carranco-Rodríguez, J.A.; Enríquez-Carrejo, J.L.; Mani-Gonzalez, P.G.; Domínguez-Esquivel, J.M.; Ramos, M. Band Gap Tuning in 2D Layered Materials by Angular Rotation. Materials 2017, 10, 147.

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