Outstanding intrinsic carrier mobility and transport properties of environmentally stable MX (M=Ga, In; X= S, Se, Te) atomic nanowires

Abstract

Structural stability, electronic, and transport properties of metal monochalcogenides MX (M = Ga, In; X = S, Se, Te) atomic nanowires have been systematically investigated. To address the effects of the environment on the stability of the nanowires in experimental settings the nanowires are exposed to environmental oxygen. Based on the first-principle calculations, we confirm the energetic, dynamic, and environmental stability of chalcogenides nanowires exhibiting semiconducting nature and bandgaps in the visible region. The electron carrier mobility for InSe, GaTe, and InS nanowires is predicted to be 32,778 cm2 V−1 s−1, 3541 cm2 V−1 s−1, and 1173 cm2 V−1 s−1, respectively, which is higher than the corresponding 2D monolayer and MoS2. The modulations in geometrical parameters are captured using simulated STM analysis. Negative differential conductance predicted for GaTe and InSe nanowires can be used as a marker to characterize them using Current-Voltage profiling. The surface storage charge value of nanowires shows bias dependence indicating the flexible use of nanowires for cathode and anode material application in supercapacitors. Moreover, the outstanding values of mobilities in these nanowires may serve as an excellent electron transport channel in nanowires-based transistors. Therefore, our present study provides significant pointers for applying MX nanowires in fast-switching electronic devices and supercapacitors.