Band Gap Tuning in 2D Layered Materials by Angular Rotation
AbstractWe 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
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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 JA, Enríquez-Carrejo JL, Mani-Gonzalez PG, Domínguez-Esquivel JM, Ramos M. Band Gap Tuning in 2D Layered Materials by Angular Rotation. Materials. 2017; 10(2):147.Chicago/Turabian Style
Polanco-Gonzalez, Javier; Carranco-Rodríguez, Jesús A.; Enríquez-Carrejo, José L.; Mani-Gonzalez, Pierre G.; Domínguez-Esquivel, José M.; Ramos, Manuel. 2017. "Band Gap Tuning in 2D Layered Materials by Angular Rotation." Materials 10, no. 2: 147.
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