Preprint Article Version 1 NOT YET PEER-REVIEWED

Band Gap Tuning in 2D Layered Materials by Angular Rotation

Version 1 : Received: 23 October 2016 / Approved: 24 October 2016 / Online: 24 October 2016 (05:03:50 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Materials 2017, 10, 147
DOI: 10.3390/ma10020147

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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