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

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.