The Ag3SbS3 thin film combining super-capacitive and absorptive behaviors: elaboration, characterization and DFT study

The substance Ag3SbS3 could be a viable option guaranteeing extraordinary performance for electrodes with high storage capacity, but also for solar cell absorbents. For optimal manufacturing, Ag3SbS3 thin films were electrodeposited on Fluorine-Tin Oxide (FTO) and then sulfurized at different temperatures. Structurally, XRD and RAMAN analyses confirmed that hexagonal polycrystallization of the Ag3SbS3 phase is only effective for sulfurization at 475 °C. After elaboration, the thin films were analyzed morphologically, optically and electrochemically to better define their physicochemical performances. Cyclic voltammetry (CV) analysis proved that the co-electrodeposited Ag3SbS3/FTO electrode has a pseudo-capacitor behavior in Li2CO3 (0.5 M) under the [− 700, 0 mV] potential window, developing a specific capacitance of more than 810 F/g. Furthermore, the galvanostatic charge–discharge (GCD) confirms this pseudo-capacitor behavior and that by varying the current from 1 to 5 mA, the specific energy decreases slightly from 14.5 to 11.1 Wh kg−1 to the inverse of the specific power, which varies from 175.1 to 875.3 W. k g−1. Finally, the DFT calculation executed within the framework of generalized gradient approximation (GGA) with a modified Becke-Johnson exchange–correlation potential (mBJ) predicts results extremely comparable to those discovered experimentally and which are precisely an optical gap and an absorption coefficient of the order of 105 cm−1 and 1.62 eV, respectively. All of this enabled us to conclude that Ag3SbS3 possesses the physicochemical characteristics to make it an attractive option in the disciplines of supercapacity as well as photovoltaic.