A comparative density functional study on electrical properties of layered penta-graphene

Journal Article · Wed Oct 28 04:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4934855· OSTI ID:22492879

Zhang, Yong-Wei ^[1]

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1. Institute of High Performance Computing, Singapore 138632 (Singapore)

We present a comparative study of the influence of the number of layers, the biaxial strain in the range of −3% to 3%, and the stacking misalignments on the electronic properties of a new 2D carbon allotrope, penta-graphene (PG), based on hybrid-functional method within the density functional theory (DFT). In comparison with local exchange-correlation approximation in the DFT, the hybrid-functional provides an accurate description on the degree of p{sub z} orbitals localization and bandgap. Importantly, the predicted bandgap of few-layer PG has a weak layer dependence. The bandgap of monolayer PG is 3.27 eV, approximately equal to those of GaN and ZnO; and the bandgap of few-layer PG decreases slowly with the number of layers (N) and converge to 2.57 eV when N ≥ 4. Our calculations using HSE06 functional on few-layer PG reveal that bandgap engineering by stacking misalignment can further tune the bandgap down to 1.37 eV. Importantly, there is no direct-to-indirect bandgap transition in PG by varying strain, layer number, and stacking misalignment. Owing to its tunable, robustly direct, and wide bandgap characteristics, few-layer PG is promising for optoelectronic and photovoltaic applications.

• OSTI ID: 22492879
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 16 Vol. 118; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
ELECTRICAL PROPERTIES
GALLIUM NITRIDES
GRAPHENE
LAYERS
PHOTOVOLTAIC EFFECT
STRAINS
ZINC OXIDES