Energy barriers for Dy and H penetrating graphene on 6H-SiC(0001) and freestanding bilayer graphene from first-principles calculations

Han, Yong; Evans, James W.; Tringides, Michael C.

doi:10.1063/5.0056916

Title: Energy barriers for Dy and H penetrating graphene on 6H-SiC(0001) and freestanding bilayer graphene from first-principles calculations

Journal Article · Tue Jul 20 00:00:00 EDT 2021 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0056916· OSTI ID:1817665

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Ames Lab., and Iowa State Univ., Ames, IA (United States)

Currently, intercalation of foreign guest atoms into two-dimensional (2D) layered van der Waals materials is an active research area motivated in part by the development of next-generation energy-storage technologies and optoelectronic devices. One such extensively studied 2D material is the graphene-on-SiC system. To realize and control the desired intercalated structures, it is fundamentally important to understand the kinetic process of intercalation. For the intercalation of a guest atom into graphene layers on SiC substrate, a critical kinetic parameter is the energy barrier of a guest atom penetrating the perfect graphene top layer into the gallery under it. However, accurate theoretical calculations for such penetration barriers are unavailable in literature. From our first-principles density functional theory calculations, we obtain the global energy barriers of 3.47 and 1.80 eV for single Dy and H atoms penetrating the graphene top layer on a graphene buffer layer supported by a Si-terminated 6H-SiC(0001) substrate, respectively. Furthermore, for comparison as well as for examining the lateral strain effects, we also obtain the global barriers of 5.05 and 1.50 eV for single Dy and H atoms penetrating freestanding bilayer graphene with a tensile strain of about 8.8% to match our model for supported graphene, as well as the global barriers of 7.21 and 4.18 eV for penetrating unstrained freestanding bilayer graphene, respectively. From corresponding minimum energy paths with multiple energy minima and saddle points, we can also obtain various local energy barriers and the global backward barrier from the graphene gallery back to the top surface.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); USDOE

Grant/Contract Number:: CHE-1507223; AC02-07CH11358; AC02-05CH11231; ACI-1548562

OSTI ID:: 1817665

Alternate ID(s):: OSTI ID: 1808728

Report Number(s):: IS-J 10,547; TRN: US2213834

Journal Information:: Applied Physics Letters, Vol. 119, Issue 3; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Energy barriers for Dy and H penetrating graphene on 6H-SiC(0001) and freestanding bilayer graphene from first-principles calculations

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