SIM-RUC
Surface & Interface Modeling
for Emerging Nanomaterials and Devices

Geometric stability and electronic structure of infinite and finite phosphorus atomic chains

Jingsi Qiao (乔婧思) §, Linwei Zhou (周霖蔚) § and Wei Ji(季威) †

Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing, 100872, P. R. China

DOI:    Publication Date: 


Abstract:

One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN and transition metal dichalcogenides, which exhibit striking transport and mechanical properties. However, atomic chains of black phosphorus (BP), an emerging electronic and optoelectronic material, is yet to be investigated. Here, we comprehensively considered the geometry stability of six categories of infinite BP atomic chains, transition among them, and their electronic structures. These categories include mono- and dual-atomic linear, armchair and zigzag chains. Each zigzag chain was found the most stable among each three categories with the same chain width and mono-atomic zigzag chain was predicted a Dirac semi-metal. In addition, we proposed prototype structures of suspended and supported finite atomic chains. It was found that the zigzag chain is, again, the most stable form and could be transferred from mono-atomic armchair chains. A orientation dependence was revealed for supported armchair chains that they prefer an angle of roughly 35-37° perpendicular to the BP edge, corresponding to the [110] direction of substrate BP sheet. These results may promote successive research on mono- or few-atomic chains of BP and other two-dimensional materials for unveiling their unexplored physical properties.


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View: Chin. Phys. B  26, 036803 (2017)    

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