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

Sukhanova, Ekaterina, V; Visotin, Maxim A.; Popov, Zakhar, I; Sorokin, Pavel B. Physical Chemistry Chemical Physics., Phys. Chem. Chem. Phys., 2020,22, 14651. https://doi.org/10.1039/D0CP01545H.

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.