Phosphorene as a superior gas sensor: Selective adsorption and distinct i - V response

Kou, Liangzhi, Frauenheim, Thomas, & Chen, Changfeng (2014) Phosphorene as a superior gas sensor: Selective adsorption and distinct i - V response. Journal of Physical Chemistry Letters, 5(15), pp. 2675-2681.

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Abstract

Recent reports on the fabrication of phosphorene, that is, mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here, we study by first-principles calculations the adsorption of CO, CO2, NH3, NO, and NO2 gas molecules on a monolayer phosphorene. Our results predict superior sensing performance of phosphorene that rivals or even surpasses that of other 2D materials such as graphene and MoS2. We determine the optimal adsorption positions of these molecules on the phosphorene and identify molecular doping, that is, charge transfer between the molecules and phosphorene, as the driving mechanism for the high adsorption strength. We further calculated the current–voltage (IV) relation using the nonequilibrium Green’s function (NEGF) formalism. The transport features show large (1–2 orders of magnitude) anisotropy along different (armchair or zigzag) directions, which is consistent with the anisotropic electronic band structure of phosphorene. Remarkably, the IV relation exhibits distinct responses with a marked change of the IV relation along either the armchair or the zigzag directions depending on the type of molecules. Such selectivity and sensitivity to adsorption makes phosphorene a superior gas sensor that promises wide-ranging applications.

© 2014 American Chemical Society.

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ID Code: 98212
Item Type: Journal Article
Refereed: Yes
Keywords: anisotropic transport, gas sensor, phosphorene
DOI: 10.1021/jz501188k
ISSN: 1948-7185
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 American Chemical Society
Deposited On: 25 Aug 2016 02:17
Last Modified: 01 Sep 2016 03:20

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