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Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study

Marmolejo-Tejada, Juan M. and Jaramillo-Botero, Andres (2020) Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study. RSC Advances, 10 (12). pp. 6893-6899. ISSN 2046-2069.

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The potential for phosphorene-based devices has been compromised by the material's fast degradation under ambient conditions. Its tendency to fully oxidize under O₂-rich and humid environments, leads to the loss of its appealing semiconducting properties. However, partially-oxidized phosphorene (po-phosphorene), has been demonstrated to remain stable over significantly longer periods of time, thereby enabling its use in sensing applications. Here, we present a computational study of po-phosphorene-based gas sensors, using the Density-Functional-based Tight Binding (DFTB) method. We show that DFTB accurately predicts the bandgap for the pristine material and po-phosphorene, the electronic transport properties of po-phosphorene at different surface oxygen concentrations, and the appropriate trends in Density-of-States (DOS) contributions caused by adsorbed gas molecules, to demonstrate its potential application in the development of gas sensors. Results are compared against the more traditional and expensive Density Functional Theory (DFT) method using generalized gradient approximation (GGA) exchange–correlation functionals, which significantly underestimates the material's bandgap.

Item Type:Article
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URLURL TypeDescription
Marmolejo-Tejada, Juan M.0000-0002-2363-5100
Jaramillo-Botero, Andres0000-0003-2844-0756
Additional Information:© 2020 The Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Received 14th January 2020; Accepted 10th February 2020; First published 14 Feb 2020. J. M. M.-T. would like to thank Branislav Nikolić for enabling computational resources within the Department of Physics and Astronomy at University of Delaware, and the Pontificia Universidad Javeriana, Cali, and Colciencias under the Postdoctoral Scholarship Program (811-C160I637000000881) for partial support. Authors acknowledge partial support from ICETEX, the Colombian Ministries of Education, and Industry/Tourism, within the Scientific Colombia Program OMICAS (Award 792-61187). There are no conflicts to declare.
Funding AgencyGrant Number
Pontificia Universidad Javeriana811-C160I637000000881
Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS)792-61187
Issue or Number:12
Record Number:CaltechAUTHORS:20200214-112224304
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101311
Deposited By: Tony Diaz
Deposited On:14 Feb 2020 20:14
Last Modified:14 Feb 2020 20:14

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