Preprint Article Version 1 NOT YET PEER-REVIEWED

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, México
  2. Materials Science and Engineering, McMaster University, 1280 Main St. West, Hamilton, ON L8S 4L7, Canada
  3. 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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