Tuning the electronic properties of hydrogen passivated C 3 N nanoribbons through van der Waals stacking
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Front. Phys. 15(6), 63503 (2020)
Research article Tuning the electronic properties of hydrogen passivated C3 N nanoribbons through van der Waals stacking Jia Liu1,∗ , Xian Liao1,∗ , Jiayu Liang1 , Mingchao Wang2 , Qinghong Yuan1,3,† 1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China 2 Department of Materials Science and Engineering, Monash University, Clayton, VIC 3800, Australia 3 Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, QLD 4072, Australia Corresponding author. E-mail: † [email protected] Received June 10, 2020; accepted July 30, 2020
The two-dimensional (2D) C3 N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties. Although there are several reports about the bandgap tuning of C3 N via stacking or forming nanoribbon, bandgap modulation of bilayer C3 N nanoribbons (C3 NNRs) with various edge structures is still far from well understood. Here, based on extensive first-principles calculations, we demonstrated the effective bandgap engineering of C3 N by cutting it into hydrogen passivated C3 NNRs and stacking them into bilayer heterostructures. It was found that armchair (AC) C3 NNRs with three types of edge structures are all semiconductors, while only zigzag (ZZ) C3 NNRs with edges composed of both C and N atoms (ZZCN/CN) are semiconductors. The bandgaps of all semiconducting C3 NNRs are larger than that of C3 N nanosheet. More interestingly, AC-C3 NNRs with CN/CN edges (AC-CN/CN) possess direct bandgap while ZZ-CN/CN have indirect bandgap. Compared with the monolayer C3 NNR, the bandgaps of bilayer C3 NNRs can be greatly modulated via different stacking orders and edge structures, varying from 0.43 eV for ZZ-CN/CN with AB′ -stacking to 0.04 eV for AC-CN/CN with AA-stacking. Particularly, transition from direct to indirect bandgap was observed in the bilayer AC-CN/CN heterostructure with AA′ -stacking, and the indirect-to-direct transition was found in the bilayer ZZ-CN/CN with ABstacking. This work provides insights into the effective bandgap engineering of C3 N and offers a new opportunity for its applications in nano-electronics and optoelectronic devices. Keywords first-principles DFT calculations, hydrogenated C3 N nanoribbons, heterostructure, bandgap modulation
1 Introduction Two-dimensional (2D) van der Waals (vdW) crystals, such as graphene, transition metal dichalcogenides (TMDs), and black phosphorus, have recently emerged as a class of novel materials, with their 2D nature offering unprecedented opportunities for their applications in nanoscale devices [1–3]. For example, graphene is regarded as a promising candidate for flexible electronics due to its excellent electronic [1], thermal and mechanical properties [4, 5]. However, the lack of an intrinsic bandgap in graphene restricts its use
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