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Issue 26, 2020
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Stability and gas sensing properties of Ta2X3M8 (X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation

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Abstract

One dimensional Ta2(Pd/Pt)3(S/Se)8 nanoribbons (TPS-NR) are considered as a promising material in nanoelectronics due to their intrinsic semiconducting electronic properties. In this article, we study the stability of TPS-NR by considering their oxidation process. Our calculations showed that the Ta2(Pd/Pt)3Se8 nanoribbons are more environmentally stable than Ta2(Pd/Pt)3S8-NR. We studied the thermodynamics of the formation of monovacancies and their impact on the electronic properties of TPS-NR. Additionally, the sensing properties of environmentally stable Ta2Pd3Se8 nanoribbons were investigated. The observed changes of the electronic structure and transport properties after the adsorption of CO, NH3 and NO2 molecules reveal the mechanisms of possible application of Ta2Pd3Se8 nanoribbons as a gas sensor. The electronic transport properties of the nanoribbons exhibit a notable response to the presence of gas molecules.

Graphical abstract: Stability and gas sensing properties of Ta2X3M8 (X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation

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Article information


Submitted
21 Mar 2020
Accepted
02 Jun 2020
First published
02 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 14651-14659
Article type
Paper

Stability and gas sensing properties of Ta2X3M8 (X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation

E. V. Sukhanova, M. A. Visotin, Z. I. Popov and P. B. Sorokin, Phys. Chem. Chem. Phys., 2020, 22, 14651
DOI: 10.1039/D0CP01545H

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