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Updated: Jul 24, 2025
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Effect of vacancy defects on transport in all-phosphorene nanoribbon devices from first principles
Jingyuan Huang1, Qiang Zhang1, Xiaojie Liu1
1Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin, 150025, China. wlyht@126.com.
Abstract:
Defects in experimentally manufactured phosphorene nanoribbons (PNRs) occur unavoidably, affecting the functionality of PNR-based devices. In this work, we theoretically propose and investigate an all-PNR devices with single-vacancy (SV) defects and double-vacancy (DV) defects along the zigzag direction, accounting for both hydrogen passivation and non-passivation scenarios. We discovered that, in the case of hydrogen passivation, the DV defect can introduce in-gap states, whereas the SV defect can result in p-type doping. The unpassivated hydrogen nanoribbon exhibits an edge state with a considerable influence on the transport properties, which also masks the effect of defects on transport; furthermore, it demonstrates the phenomenon of negative differential resistance, whose occurrence and characteristics depend less on the presence or absence of defects.
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