Ternary Cu₂SnS₃: Synthesis, Structure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment

Ternary Cu2SnS3 (CTS) is an attractive nontoxic and earth-abundant absorber material with suitable optoelectronic properties for cost-effective photoelectrochemical applications. Herein, we report the synthesis of high-quality CTS nanoparticles (NPs) using a low-cost facile hot injection route, which very simple method. The structural, morphological, optoelectronic, (PEC) heterojunction band alignment as-synthesized NPs have been systematically characterized various state-of-the-art experimental techniques atomistic first-principles density functional theory (DFT) calculations. phase-pure confirmed by X-ray diffraction (XRD) Raman spectroscopy analyses optical gap 1.1 eV exhibit random distribution uniform spherical particles size approximately 15–25 nm as determined from high-resolution transmission electron microscopy (HR-TEM) images. photocathode exhibits excellent PCE 0.55% (fill factor (FF) = 0.26 open circuit voltage (Voc) 0.54 V) photocurrent ?3.95 mA/cm2 under AM 1.5 illumination (100 mW/cm2). Additionally, PEC activities CdS ZnS are investigated possible photoanodes to create enhance activity. demonstrated higher current than ZnS, indicating that it better photoanode form CTS. Consistently, predict staggered type-II at CTS/CdS interface small conduction offset (CBO) 0.08 compared straddling type-I CTS/ZnS CBO 0.29 eV. observed aligned points efficient charge carrier separation transport across interface, necessary achieve enhanced synthesis, measurements, results provide promising approach fabricating next-generation Cu-based light-absorbing materials