Preprint Article Version 1 NOT YET PEER-REVIEWED

Band Gap Tuning in 2D Layered Materials by Angular Rotation

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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, México
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Materials Science and Engineering, McMaster University, 1280 Main St. West, Hamilton, ON L8S 4L7, Canada
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Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas No 152, México D.F. 07730, México
Version 1 : Received: 23 October 2016 / Approved: 24 October 2016 / Online: 24 October 2016 (05:03:50 CEST)

How to cite: Polanco-González, J.; Carranco-Rodríguez, J.; Enríquez-Carrejo, J.; Mani-González, P.; Domínguez-Esquivel, J.; Ramos, M. Band Gap Tuning in 2D Layered Materials by Angular Rotation. Preprints 2016, 2016100099 (doi: 10.20944/preprints201610.0099.v1). Polanco-González, J.; Carranco-Rodríguez, J.; Enríquez-Carrejo, J.; Mani-González, P.; Domínguez-Esquivel, J.; Ramos, M. Band Gap Tuning in 2D Layered Materials by Angular Rotation. Preprints 2016, 2016100099 (doi: 10.20944/preprints201610.0099.v1).

Abstract

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 DFT methods was completed using CASTEP with a generalized gradient approximation to determine both band structure and density of states on honeycomb like new superlattices. Our results indicate metallic transitions when rotation approaches 8° with respect to each other for most of the two-dimensional systems that were analyzed.

Subject Areas

Moiré patterns; MoS2; Graphene; WS2; WSe2; HRTEM

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