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Open AccessArticle

Band Gap Tuning in 2D Layered Materials by Angular Rotation

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
Materials Science and Engineering, McMaster University, 1280 Main St. West, Hamilton, ON L8S4L7, Canada
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;
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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