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

초록

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.

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