Electronic Properties of ZnO Nanowires: A First-Principles Analysis Using Two-Probe Methodology

Abstract

In this study, the electrical characteristics of pure ZnO nanowires are investigated using density functional theory (DFT) inside the non-equilibrium Green's function (NEGF) paradigm. We clarify the underlying electronic behaviours by a thorough analysis of I-V curves, density of states (DOS) spectra, and transmission spectra. All calculations are carefully carried out using the Quantum Wise Atomistic Tool Kit programme and the Generalised Gradient Approximation (GGA). Our results show that localised d orbitals dominantly contribute to ZnO nanowire transmission properties. We also investigate the effect of doping with copper on these characteristics. Gradual doping from pristine to 2 and 4 Cu atoms shows significant enhancements, indicating a clear relationship between electrical properties and doping concentration. Notably, the device's potential as a resistor is highlighted by the greater linearity of current with copper doping, demonstrating adherence to Ohm's law. Moving beyond basic research, we tackle real-world issues in sensing applications, including the quick identification of copper molecules in water. We provide light on the Au-ZnO-Au structure's potential for sensor applications by thoroughly discussing its electron transport properties. In conclusion, this study advances our knowledge of the electrical characteristics of ZnO nanowires and how doping modifies them, opening the door to their application in a variety of electronic and sensing devices.