Issue 45, 2012
From the journal:

Journal of Materials Chemistry

Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices†

Yang Xu,‡ab   Yunlong Liu,‡ab   Huabin Chen,ab   Xiao Lin,ab   Shisheng Lin,*ab   Bin Yu*c  and  Jikui Luoab  

* Corresponding authors

a Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027, P. R. China
E-mail: shishenglin@zju.edu.cn, jackluo@zju.edu.cn

b Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027, P. R. China

c College of Nanoscale Science and Engineering, State University of New York, Albany, New York 12203, USA
E-mail: byu@albany.edu

Abstract

Periodically stacked graphene and its insulating isomorph provide a fascinating structural element in implementing highly functional superlattices at the atomic scale, which offers possibilities in designing nanoelectronic and photonic devices. Using density functional theory (DFT) calculations, we demonstrate that various types of superlattices can be obtained by stacking two-dimensional (2D) materials alternately, namely, graphene, hexagonal boron nitride (h-BN), hydrogenated graphene, and fluorinated graphene. The energy band in layer-stacked superlattices is found to be more sensitive to the barrier width than that in conventional III–V semiconductor superlattices. When adding more than one atomic layer to the barrier in each period, the coupling of electronic wavefunctions in neighboring potential wells can be significantly reduced, which leads to the degeneration of continuous subbands into quantized energy levels. When varying the well width, the energy levels in the potential wells along the L-M direction behave distinctly from those along the K-H direction. Our results indicate that the quantized energy states in atomic-layered superlattices can be effectively tuned by modifying each individual barrier/well layer, enabling atomic-scale material engineering.

Graphical abstract: Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices

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Article information

DOI
https://doi.org/10.1039/C2JM35652J
Article type
Paper
Submitted
20 Aug 2012
Accepted
25 Sep 2012
First published
26 Sep 2012

J. Mater. Chem., 2012,22, 23821-23829

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Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices

Y. Xu, Y. Liu, H. Chen, X. Lin, S. Lin, B. Yu and J. Luo, J. Mater. Chem., 2012, 22, 23821 DOI: 10.1039/C2JM35652J

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