Ab-Initio Investigation of Electrical, Optical and Thermoelectric Properties of Sb2 S3 By Ag, Au and Cu Doping

We have conducted a research study utilizing DFT simulations of band structures and Boltzmann transport kinetics equations that are semi-classical to investigate the optoelectronic and transport characteristics of both parental and metal-doped antimony trisulfide crystals. It is crucial to optimize the doping process and related technological parameters for effective performance. The band structure parameters are computed employing the Generalized Gradient Approximation (GGA). Our research determines that both the parental antimony trisulfide and Sb₂S₃ :( Ag/Au and Cu) exhibit direct band gaps with energy gap values of 1.65 and 1.5, 1.1 and 1.0 eV, respectively. The energy gap decreases notably with higher concentrations of Cu/Ag and Au dopants. Furthermore, we analyze the origins of these bands based on the electronic density of states. The optical dispersion spectra are calculated from the dielectric function spectra. Our theoretical simulations provide strong evidence that these materials have excellent potential for use in optoelectronic and thermoelectric implementations. Additionally, the simulations indicate that specific ion replacements can be employed to enhance their transport properties.