Band Gap Tuning in 2D Layered Materials by Angular Rotation.
Materials (Basel)
; 10(2)2017 Feb 08.
Article
em En
| MEDLINE
| ID: mdl-28772507
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.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Materials (Basel)
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Suíça