Copper-based materials with the kesterite character are widely used in photovoltaic solar cells and infrared detectors. To improve the power conversion efficiency and broadband detection performance, we systematically investigated the hybridization effects of cations and anions in \(\hbox {Cu}_2 \hbox {ZnSnTe}_4\) , with substituting Cd for Zn and Se for Te, respectively. The crystal and electronic structures of doped compounds have been studied by first-principles calculations, and device performances simulated using the SCAPS-1D software. The results demonstrate that the hybridization effects of cations and anions reduces the bandgap to 0.671 eV of \(\hbox {Cu}_2 \hbox {CdSnTe}_{3.5} \hbox {Se}_{0.5}\) from 0.869 eV of \(\hbox {Cu}_2 \hbox {ZnSnTe}_4\) . The reduction of the bandgap enhances the short-circuit current of photovoltaic devices and expands the response wavelength of photoelectric detection. The result shows that solar cells based on \(\hbox {Cu}_2 \hbox {CdSnTe}_4\) absorber can achieve a short-circuit current of about \(53 \hbox {mA/cm}^2\) and power conversion efficiency of up to 20.95%. Furthermore, the device exhibits lower dark current and higher responsivity of 1.25 A/W. The highest detectivity, reaching \(1.85\times 10^{15}\) Jones, occurs at 1800 nm. The synergistic Cd/Se doping can extend the material’s response range to 1850 nm. The findings suggest that the hybridization effect of cations and anions in \(\hbox {Cu}_2 \hbox {ZnSnTe}_4\) can enhance the photovoltaic and detection performance of such materials.
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