Synthesis, DFT-Based Phase-Identification, and Conductivity Analysis of CuMS Nanorods as Electrodes for Optoelectronic Devices

Ultrathin one-dimensional (1D) nanorods (NRs) exhibit unique quantum and electronic properties, making their controlled synthesis a critical challenge in nanomaterials research. Herein, we present a general and versatile method for synthesizing ultrathin CuMS (M = Fe, Zn, Ga, In) NRs via copper-thiolate complexes, with 1-dodecanethiol (1-DDT) playing a pivotal dual role as both a sulfur source and a shape-directing agent. NRs were synthesized using a solution-phase process, and TEM, XRD, and ICP-OES analyses showed that they had uniform thicknesses of less than 2 nm. DFT calculations based on thermodynamic data showed that each NR had a distinct crystal structure. The electrical conductivity of the final synthesized NRs was measured, revealing that Cu–Fe–S NRs (CuFeS NRs) exhibited a favorable conductivity of 4100.57 S/cm, whereas CuInS, CuZnS, and CuGaS NRs showed low conductivity or insulating behavior. This conductivity can suggest the potential of Cu–Fe–S NRs for use as electrode materials for optoelectronic devices through more in-depth research. This result was elucidated through a partial density of states (PDOS) analysis.